1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C41H52F3N11O2 — CID 123150494

IUPAC1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1ccnc(Nc2cc(C3CCCN(C(C)=O)C3)nc(C(C)CC3CNCCC3c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4C(C)CCC4C)n3)n2)c1
InChIInChI=1S/C41H52F3N11O2/c1-24(39-48-33(28-7-6-16-54(23-28)27(4)56)20-37(52-39)51-36-19-31(57-5)11-15-47-36)17-29-22-45-13-12-32(29)34-21-38(50-35-18-30(10-14-46-35)41(42,43)44)53-40(49-34)55-25(2)8-9-26(55)3/h10-11,14-15,18-21,24-26,28-29,32,45H,6-9,12-13,16-17,22-23H2,1-5H3,(H,46,49,50,53)(H,47,48,51,52)
InChIKeyUPUJIBRSOQNOJI-UHFFFAOYSA-N
MW787.94 g/mol
LogP7.56
Rot. Bonds11

About 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 123150494) has the molecular formula C41H52F3N11O2 and a molecular weight of 787.94 g/mol. Its IUPAC name is 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID123150494
Molecular FormulaC41H52F3N11O2
Molecular Weight787.94 g/mol
Exact Mass787.43
IUPAC Name1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCOc1ccnc(Nc2cc(C3CCCN(C(C)=O)C3)nc(C(C)CC3CNCCC3c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4C(C)CCC4C)n3)n2)c1
InChIInChI=1S/C41H52F3N11O2/c1-24(39-48-33(28-7-6-16-54(23-28)27(4)56)20-37(52-39)51-36-19-31(57-5)11-15-47-36)17-29-22-45-13-12-32(29)34-21-38(50-35-18-30(10-14-46-35)41(42,43)44)53-40(49-34)55-25(2)8-9-26(55)3/h10-11,14-15,18-21,24-26,28-29,32,45H,6-9,12-13,16-17,22-23H2,1-5H3,(H,46,49,50,53)(H,47,48,51,52)
InChIKeyUPUJIBRSOQNOJI-UHFFFAOYSA-N
XLogP7.56
TPSA146.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

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
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[(4-methoxypyridin-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685597
N-(6-methoxypyrimidin-4-yl)-7-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-4-yl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124930
7-[2-(3,3-difluoropyrrolidin-1-yl)pyridin-4-yl]-N-(6-methoxypyrimidin-4-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124946
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-(trifluoromethyl)pyridin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969065
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)pyridin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969188
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)pyridin-3-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969234
(9S)-5-(5-fluoro-3-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969248
1-[2-[4-[2-[Methyl-[2-[2-[4-[(4-methyl-2-pyridinyl)amino]-6-piperidin-3-ylpyrimidin-2-yl]propoxy]ethyl]amino]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]-5-[6-[(4-methyl-2-pyridinyl)amino]-2-piperidin-1-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 123706224
(9S)-5-(2-fluoro-4-pyridinyl)-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130433448
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130433451
(9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)pyridin-4-yl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130433453

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 123150494) is 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is COc1ccnc(Nc2cc(C3CCCN(C(C)=O)C3)nc(C(C)CC3CNCCC3c3cc(Nc4cc(C(F)(F)F)ccn4)nc(N4C(C)CCC4C)n3)n2)c1.
What is the InChIKey of 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is UPUJIBRSOQNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F3N11O2/c1-24(39-48-33(28-7-6-16-54(23-28)27(4)56)20-37(52-39)51-36-19-31(57-5)11-15-47-36)17-29-22-45-13-12-32(29)34-21-38(50-35-18-30(10-14-46-35)41(42,43)44)53-40(49-34)55-25(2)8-9-26(55)3/h10-11,14-15,18-21,24-26,28-29,32,45H,6-9,12-13,16-17,22-23H2,1-5H3,(H,46,49,50,53)(H,47,48,51,52).
What are the key properties of 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 787.94 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-3-yl]propan-2-yl]-6-[(4-methoxy-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123150494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).