4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C126H141Cl2F7N26O2 — CID 159169400

IUPAC4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC(=O)Cc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.CN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H32N6.C26H31N5O.C25H27ClFN5.C24H25ClF3N5.C24H26F3N5O/c1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33;1-19-17-27-26(29-25(19)23-6-4-5-22(16-23)15-20(2)32)28-24-9-7-21(8-10-24)18-31-13-11-30(3)12-14-31;1-31-10-12-32(13-11-31)16-17-2-7-20(8-3-17)29-25-28-15-21(18-4-5-18)24(30-25)19-6-9-23(27)22(26)14-19;1-16-14-29-23(31-22(16)18-11-19(24(26,27)28)13-20(25)12-18)30-21-5-3-17(4-6-21)15-33-9-7-32(2)8-10-33;1-17-15-28-23(30-22(17)19-4-3-5-21(14-19)33-24(25,26)27)29-20-8-6-18(7-9-20)16-32-12-10-31(2)11-13-32/h5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);4-10,16-17H,11-15,18H2,1-3H3,(H,27,28,29);2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3,(H,28,29,30);3-6,11-14H,7-10,15H2,1-2H3,(H,29,30,31);3-9,14-15H,10-13,16H2,1-2H3,(H,28,29,30)
InChIKeyKLMITDWADSSNRF-UHFFFAOYSA-N
MW2255.59 g/mol
LogP24.58
Rot. Bonds30

About 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine

4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 159169400) has the molecular formula C126H141Cl2F7N26O2 and a molecular weight of 2255.59 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID159169400
Molecular FormulaC126H141Cl2F7N26O2
Molecular Weight2255.59 g/mol
Exact Mass2253.10
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC(=O)Cc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.CN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H32N6.C26H31N5O.C25H27ClFN5.C24H25ClF3N5.C24H26F3N5O/c1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33;1-19-17-27-26(29-25(19)23-6-4-5-22(16-23)15-20(2)32)28-24-9-7-21(8-10-24)18-31-13-11-30(3)12-14-31;1-31-10-12-32(13-11-31)16-17-2-7-20(8-3-17)29-25-28-15-21(18-4-5-18)24(30-25)19-6-9-23(27)22(26)14-19;1-16-14-29-23(31-22(16)18-11-19(24(26,27)28)13-20(25)12-18)30-21-5-3-17(4-6-21)15-33-9-7-32(2)8-10-33;1-17-15-28-23(30-22(17)19-4-3-5-21(14-19)33-24(25,26)27)29-20-8-6-18(7-9-20)16-32-12-10-31(2)11-13-32/h5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);4-10,16-17H,11-15,18H2,1-3H3,(H,27,28,29);2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3,(H,28,29,30);3-6,11-14H,7-10,15H2,1-2H3,(H,29,30,31);3-9,14-15H,10-13,16H2,1-2H3,(H,28,29,30)
InChIKeyKLMITDWADSSNRF-UHFFFAOYSA-N
XLogP24.58
TPSA271.54 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002255.59
LogP ≤ 524.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 159169400) is 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CC(=O)Cc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.CN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(C(C)(C)C#N)cc1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is KLMITDWADSSNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6.C26H31N5O.C25H27ClFN5.C24H25ClF3N5.C24H26F3N5O/c1-20-17-29-26(31-25(20)22-7-9-23(10-8-22)27(2,3)19-28)30-24-11-5-21(6-12-24)18-33-15-13-32(4)14-16-33;1-19-17-27-26(29-25(19)23-6-4-5-22(16-23)15-20(2)32)28-24-9-7-21(8-10-24)18-31-13-11-30(3)12-14-31;1-31-10-12-32(13-11-31)16-17-2-7-20(8-3-17)29-25-28-15-21(18-4-5-18)24(30-25)19-6-9-23(27)22(26)14-19;1-16-14-29-23(31-22(16)18-11-19(24(26,27)28)13-20(25)12-18)30-21-5-3-17(4-6-21)15-33-9-7-32(2)8-10-33;1-17-15-28-23(30-22(17)19-4-3-5-21(14-19)33-24(25,26)27)29-20-8-6-18(7-9-20)16-32-12-10-31(2)11-13-32/h5-12,17H,13-16,18H2,1-4H3,(H,29,30,31);4-10,16-17H,11-15,18H2,1-3H3,(H,27,28,29);2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3,(H,28,29,30);3-6,11-14H,7-10,15H2,1-2H3,(H,29,30,31);3-9,14-15H,10-13,16H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 2255.59 g/mol, XLogP of 24.58, 30 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 159169400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).