1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C63H81F6N17O3 — CID 144740160

IUPAC1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.COCCC(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(C(C)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCC(C)C5C)n4)C3)n2)C1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CC4CC3CO4)n2)c1
InChIInChI=1S/C41H52F3N11O2.C20H23F3N6O.C2H6/c1-25-8-13-45-34(19-25)49-36-21-32(29-7-6-15-54(24-29)38(56)12-18-57-5)47-39(51-36)28(4)53-16-11-30(23-53)33-22-37(50-35-20-31(9-14-46-35)41(42,43)44)52-40(48-33)55-17-10-26(2)27(55)3;21-20(22,23)13-3-6-25-17(7-13)27-18-9-16(12-1-4-24-5-2-12)26-19(28-18)29-10-15-8-14(29)11-30-15;1-2/h8-9,13-14,19-22,26-30H,6-7,10-12,15-18,23-24H2,1-5H3,(H,45,47,49,51)(H,46,48,50,52);3,6-7,9,12,14-15,24H,1-2,4-5,8,10-11H2,(H,25,26,27,28);1-2H3
InChIKeyZSNGRQSOLLHMPS-UHFFFAOYSA-N
MW1238.44 g/mol
LogP11.50
Rot. Bonds16

About 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 144740160) has the molecular formula C63H81F6N17O3 and a molecular weight of 1238.44 g/mol. Its IUPAC name is 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID144740160
Molecular FormulaC63H81F6N17O3
Molecular Weight1238.44 g/mol
Exact Mass1237.66
IUPAC Name1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.COCCC(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(C(C)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCC(C)C5C)n4)C3)n2)C1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CC4CC3CO4)n2)c1
InChIInChI=1S/C41H52F3N11O2.C20H23F3N6O.C2H6/c1-25-8-13-45-34(19-25)49-36-21-32(29-7-6-15-54(24-29)38(56)12-18-57-5)47-39(51-36)28(4)53-16-11-30(23-53)33-22-37(50-35-20-31(9-14-46-35)41(42,43)44)52-40(48-33)55-17-10-26(2)27(55)3;21-20(22,23)13-3-6-25-17(7-13)27-18-9-16(12-1-4-24-5-2-12)26-19(28-18)29-10-15-8-14(29)11-30-15;1-2/h8-9,13-14,19-22,26-30H,6-7,10-12,15-18,23-24H2,1-5H3,(H,45,47,49,51)(H,46,48,50,52);3,6-7,9,12,14-15,24H,1-2,4-5,8,10-11H2,(H,25,26,27,28);1-2H3
InChIKeyZSNGRQSOLLHMPS-UHFFFAOYSA-N
XLogP11.50
TPSA212.62 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.44
LogP ≤ 511.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239145
1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276534
2,2-Difluoro-1-[3-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 117685239
1-[3-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 117685241
1-[3-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685242
2,2-Difluoro-1-[3-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685243
2-N-methyl-2-N-[2-[1-[4-[(4-methylpyridin-2-yl)amino]-6-piperidin-3-ylpyrimidin-2-yl]ethoxy]ethyl]-6-piperidin-4-yl-4-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidine-2,4-diamine
CID 117685340
1-[4-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685454
3-Methoxy-1-[3-[6-[(4-methyl-2-pyridinyl)amino]-2-[1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 117685495
3-[4-[2-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 117685506
2,2-Difluoro-1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685568
2-[Methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-2-yl]amino]ethanol
CID 123327880

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 144740160) is 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CC.COCCC(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(C(C)N3CCC(c4cc(Nc5cc(C(F)(F)F)ccn5)nc(N5CCC(C)C5C)n4)C3)n2)C1.FC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CC4CC3CO4)n2)c1.
What is the InChIKey of 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is ZSNGRQSOLLHMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F3N11O2.C20H23F3N6O.C2H6/c1-25-8-13-45-34(19-25)49-36-21-32(29-7-6-15-54(24-29)38(56)12-18-57-5)47-39(51-36)28(4)53-16-11-30(23-53)33-22-37(50-35-20-31(9-14-46-35)41(42,43)44)52-40(48-33)55-17-10-26(2)27(55)3;21-20(22,23)13-3-6-25-17(7-13)27-18-9-16(12-1-4-24-5-2-12)26-19(28-18)29-10-15-8-14(29)11-30-15;1-2/h8-9,13-14,19-22,26-30H,6-7,10-12,15-18,23-24H2,1-5H3,(H,45,47,49,51)(H,46,48,50,52);3,6-7,9,12,14-15,24H,1-2,4-5,8,10-11H2,(H,25,26,27,28);1-2H3.
What are the key properties of 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 1238.44 g/mol, XLogP of 11.50, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 144740160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).