1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine

C45H56F4N12O — CID 177317953

IUPAC1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine
SMILESFC1(F)CCCN(c2cc(N3CCNCC3)cc(Nc3ccc(C4CC4)cn3)n2)C1.OC1CCN(c2cc(N3CC4CC3CN4)cc(Nc3ccc(C4CC4)cn3)n2)CC1(F)F
InChIInChI=1S/C23H28F2N6O.C22H28F2N6/c24-23(25)13-30(6-5-19(23)32)22-9-17(31-12-16-7-18(31)11-26-16)8-21(29-22)28-20-4-3-15(10-27-20)14-1-2-14;23-22(24)6-1-9-30(15-22)21-13-18(29-10-7-25-8-11-29)12-20(28-21)27-19-5-4-17(14-26-19)16-2-3-16/h3-4,8-10,14,16,18-19,26,32H,1-2,5-7,11-13H2,(H,27,28,29);4-5,12-14,16,25H,1-3,6-11,15H2,(H,26,27,28)
InChIKeyWOGSWTAUYHQXQO-UHFFFAOYSA-N
MW857.02 g/mol
LogP6.60
Rot. Bonds10

About 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine

1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine (PubChem CID 177317953) has the molecular formula C45H56F4N12O and a molecular weight of 857.02 g/mol. Its IUPAC name is 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine.

Molecular Properties

Compound Name1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine
PubChem CID177317953
Molecular FormulaC45H56F4N12O
Molecular Weight857.02 g/mol
Exact Mass856.46
IUPAC Name1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine
SMILESFC1(F)CCCN(c2cc(N3CCNCC3)cc(Nc3ccc(C4CC4)cn3)n2)C1.OC1CCN(c2cc(N3CC4CC3CN4)cc(Nc3ccc(C4CC4)cn3)n2)CC1(F)F
InChIInChI=1S/C23H28F2N6O.C22H28F2N6/c24-23(25)13-30(6-5-19(23)32)22-9-17(31-12-16-7-18(31)11-26-16)8-21(29-22)28-20-4-3-15(10-27-20)14-1-2-14;23-22(24)6-1-9-30(15-22)21-13-18(29-10-7-25-8-11-29)12-20(28-21)27-19-5-4-17(14-26-19)16-2-3-16/h3-4,8-10,14,16,18-19,26,32H,1-2,5-7,11-13H2,(H,27,28,29);4-5,12-14,16,25H,1-3,6-11,15H2,(H,26,27,28)
InChIKeyWOGSWTAUYHQXQO-UHFFFAOYSA-N
XLogP6.60
TPSA132.87 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.02
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine with MolForge

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Related Compounds

2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine
CID 123719409
2-[2-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-5,5-difluoropiperidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 123778904
2-[3,3-difluoro-5-[3-[2-piperidin-1-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]piperidin-1-yl]-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 123836936
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740207
2-[2-[[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-6-piperidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740221
2-(4,4-difluoropiperidin-1-yl)-5-propan-2-ylpyridine;N,4-dimethyl-1-(6-propan-2-yl-3-pyridinyl)piperidin-4-amine;5-(4-ethylpiperidin-1-yl)-2-propan-2-ylpyridine;1-(5-fluoro-6-propan-2-yl-3-pyridinyl)piperidin-4-ol;4-[4-methyl-1-(6-propan-2-yl-3-pyridinyl)piperidin-4-yl]morpholine;1-(5-propan-2-yl-2-pyridinyl)piperidin-4-ol;1-(6-propan-2-yl-3-pyridinyl)piperidin-4-ol
CID 159059031
4-[(2R)-2-tert-butylpyrrolidin-1-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-amine;4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-amine;(3S,4R)-4-methyl-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 160223858
4-[(2R)-2-tert-butylpyrrolidin-1-yl]-6-(6-methyl-2-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine;4-[(E)-3,3-dimethylbut-1-enyl]-6-(6-methyl-2-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine;4-(3,3-dimethylbut-1-ynyl)-6-(6-methyl-2-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine;4-(3-fluoro-3-methylazetidin-1-yl)-6-(6-methyl-2-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,3,5-triazin-2-amine;4-methyl-1-[4-(6-methyl-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol;(3S,4R)-4-methyl-1-[4-(6-methyl-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 161363968
4-[[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[2-[(2-ethylcyclopropyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2R)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 162094144
(3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
CID 166546651
(3S,4R)-3-fluoro-3-methyl-1-[4-[[5-propan-2-yl-8-(3-propan-2-yl-1,3-diazinan-1-yl)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 166546794
(3S,4R)-1-[4-[[8-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
CID 166546813

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine?
The IUPAC name of 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine (CID 177317953) is 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine.
What is the SMILES notation for 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine?
The canonical SMILES for 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine is FC1(F)CCCN(c2cc(N3CCNCC3)cc(Nc3ccc(C4CC4)cn3)n2)C1.OC1CCN(c2cc(N3CC4CC3CN4)cc(Nc3ccc(C4CC4)cn3)n2)CC1(F)F.
What is the InChIKey of 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine?
The InChIKey is WOGSWTAUYHQXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O.C22H28F2N6/c24-23(25)13-30(6-5-19(23)32)22-9-17(31-12-16-7-18(31)11-26-16)8-21(29-22)28-20-4-3-15(10-27-20)14-1-2-14;23-22(24)6-1-9-30(15-22)21-13-18(29-10-7-25-8-11-29)12-20(28-21)27-19-5-4-17(14-26-19)16-2-3-16/h3-4,8-10,14,16,18-19,26,32H,1-2,5-7,11-13H2,(H,27,28,29);4-5,12-14,16,25H,1-3,6-11,15H2,(H,26,27,28).
What are the key properties of 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine?
1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine has a molecular weight of 857.02 g/mol, XLogP of 6.60, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-3,3-difluoropiperidin-4-ol;N-(5-cyclopropyl-2-pyridinyl)-6-(3,3-difluoropiperidin-1-yl)-4-piperazin-1-ylpyridin-2-amine is sourced from PubChem (CID 177317953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).