5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C172H197F19N30O10 — CID 163990448

IUPAC5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C(F)(F)F)cc21.CC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc1F)cc2C(F)(F)F.COc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OCCN2C(C)C.COc1cc(Nc2ncc(C3CC3)c(-c3cc(C)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1.COc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2
InChIInChI=1S/C32H41N5O2.C28H30F5N5O2.2C28H30F5N5O.2C28H33F2N5O2/c1-20(2)37-14-15-39-31-21(3)16-24(17-28(31)37)30-27(22-6-7-22)19-33-32(35-30)34-25-8-9-26(29(18-25)38-5)23-10-12-36(4)13-11-23;1-16(2)38-10-11-39-26-23(38)12-18(13-24(26)40-28(31,32)33)25-22(30)15-34-27(36-25)35-19-4-5-20(21(29)14-19)17-6-8-37(3)9-7-17;1-16(2)38-10-11-39-26-23(30)12-18(13-24(26)38)25-21(28(31,32)33)15-34-27(36-25)35-19-4-5-20(22(29)14-19)17-6-8-37(3)9-7-17;1-16(2)38-10-11-39-26-21(28(31,32)33)12-18(13-24(26)38)25-23(30)15-34-27(36-25)35-19-4-5-20(22(29)14-19)17-6-8-37(3)9-7-17;1-17(2)35-11-12-37-27-24(35)13-19(14-25(27)36-4)26-23(30)16-31-28(33-26)32-20-5-6-21(22(29)15-20)18-7-9-34(3)10-8-18;1-17(2)35-11-12-37-27-23(30)13-19(14-24(27)35)26-25(36-4)16-31-28(33-26)32-20-5-6-21(22(29)15-20)18-7-9-34(3)10-8-18/h8-9,16-20,22-23H,6-7,10-15H2,1-5H3,(H,33,34,35);4-5,12-17H,6-11H2,1-3H3,(H,34,35,36);2*4-5,12-17H,6-11H2,1-3H3,(H,34,35,36);2*5-6,13-18H,7-12H2,1-4H3,(H,31,32,33)
InChIKeyUADQWIDBPWUCDM-UHFFFAOYSA-N
MW3205.63 g/mol
LogP37.36
Rot. Bonds35

About 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine

5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163990448) has the molecular formula C172H197F19N30O10 and a molecular weight of 3205.63 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163990448
Molecular FormulaC172H197F19N30O10
Molecular Weight3205.63 g/mol
Exact Mass3203.55
IUPAC Name5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C(F)(F)F)cc21.CC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc1F)cc2C(F)(F)F.COc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OCCN2C(C)C.COc1cc(Nc2ncc(C3CC3)c(-c3cc(C)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1.COc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2
InChIInChI=1S/C32H41N5O2.C28H30F5N5O2.2C28H30F5N5O.2C28H33F2N5O2/c1-20(2)37-14-15-39-31-21(3)16-24(17-28(31)37)30-27(22-6-7-22)19-33-32(35-30)34-25-8-9-26(29(18-25)38-5)23-10-12-36(4)13-11-23;1-16(2)38-10-11-39-26-23(38)12-18(13-24(26)40-28(31,32)33)25-22(30)15-34-27(36-25)35-19-4-5-20(21(29)14-19)17-6-8-37(3)9-7-17;1-16(2)38-10-11-39-26-23(30)12-18(13-24(26)38)25-21(28(31,32)33)15-34-27(36-25)35-19-4-5-20(22(29)14-19)17-6-8-37(3)9-7-17;1-16(2)38-10-11-39-26-21(28(31,32)33)12-18(13-24(26)38)25-23(30)15-34-27(36-25)35-19-4-5-20(22(29)14-19)17-6-8-37(3)9-7-17;1-17(2)35-11-12-37-27-24(35)13-19(14-25(27)36-4)26-23(30)16-31-28(33-26)32-20-5-6-21(22(29)15-20)18-7-9-34(3)10-8-18;1-17(2)35-11-12-37-27-23(30)13-19(14-24(27)35)26-25(36-4)16-31-28(33-26)32-20-5-6-21(22(29)15-20)18-7-9-34(3)10-8-18/h8-9,16-20,22-23H,6-7,10-15H2,1-5H3,(H,33,34,35);4-5,12-17H,6-11H2,1-3H3,(H,34,35,36);2*4-5,12-17H,6-11H2,1-3H3,(H,34,35,36);2*5-6,13-18H,7-12H2,1-4H3,(H,31,32,33)
InChIKeyUADQWIDBPWUCDM-UHFFFAOYSA-N
XLogP37.36
TPSA358.04 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds35
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003205.63
LogP ≤ 537.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Analyze 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 163990448) is 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C(F)(F)F)cc21.CC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21.CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc1F)cc2C(F)(F)F.COc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OCCN2C(C)C.COc1cc(Nc2ncc(C3CC3)c(-c3cc(C)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1.COc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2.
What is the InChIKey of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is UADQWIDBPWUCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2.C28H30F5N5O2.2C28H30F5N5O.2C28H33F2N5O2/c1-20(2)37-14-15-39-31-21(3)16-24(17-28(31)37)30-27(22-6-7-22)19-33-32(35-30)34-25-8-9-26(29(18-25)38-5)23-10-12-36(4)13-11-23;1-16(2)38-10-11-39-26-23(38)12-18(13-24(26)40-28(31,32)33)25-22(30)15-34-27(36-25)35-19-4-5-20(21(29)14-19)17-6-8-37(3)9-7-17;1-16(2)38-10-11-39-26-23(30)12-18(13-24(26)38)25-21(28(31,32)33)15-34-27(36-25)35-19-4-5-20(22(29)14-19)17-6-8-37(3)9-7-17;1-16(2)38-10-11-39-26-21(28(31,32)33)12-18(13-24(26)38)25-23(30)15-34-27(36-25)35-19-4-5-20(22(29)14-19)17-6-8-37(3)9-7-17;1-17(2)35-11-12-37-27-24(35)13-19(14-25(27)36-4)26-23(30)16-31-28(33-26)32-20-5-6-21(22(29)15-20)18-7-9-34(3)10-8-18;1-17(2)35-11-12-37-27-23(30)13-19(14-24(27)35)26-25(36-4)16-31-28(33-26)32-20-5-6-21(22(29)15-20)18-7-9-34(3)10-8-18/h8-9,16-20,22-23H,6-7,10-15H2,1-5H3,(H,33,34,35);4-5,12-17H,6-11H2,1-3H3,(H,34,35,36);2*4-5,12-17H,6-11H2,1-3H3,(H,34,35,36);2*5-6,13-18H,7-12H2,1-4H3,(H,31,32,33).
What are the key properties of 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 3205.63 g/mol, XLogP of 37.36, 35 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[3-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-amine;N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163990448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).