N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

C32H44F3N7O — CID 164919329

IUPACN-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(C)C)CC4)c3F)c2cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C32H44F3N7O/c1-20(2)40-12-10-23(11-13-40)32(34,35)26-9-7-8-24(28(26)33)22(5)38-29-25-18-27(31(43-6)39-30(25)37-19-36-29)42-16-14-41(15-17-42)21(3)4/h7-9,18-23H,10-17H2,1-6H3,(H,36,37,38,39)/t22-/m1/s1
InChIKeyWIAGXMUQQMUNFU-JOCHJYFZSA-N
MW599.75 g/mol
LogP6.09
Rot. Bonds9

About N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919329) has the molecular formula C32H44F3N7O and a molecular weight of 599.75 g/mol. Its IUPAC name is N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164919329
Molecular FormulaC32H44F3N7O
Molecular Weight599.75 g/mol
Exact Mass599.36
IUPAC NameN-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(C)C)CC4)c3F)c2cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C32H44F3N7O/c1-20(2)40-12-10-23(11-13-40)32(34,35)26-9-7-8-24(28(26)33)22(5)38-29-25-18-27(31(43-6)39-30(25)37-19-36-29)42-16-14-41(15-17-42)21(3)4/h7-9,18-23H,10-17H2,1-6H3,(H,36,37,38,39)/t22-/m1/s1
InChIKeyWIAGXMUQQMUNFU-JOCHJYFZSA-N
XLogP6.09
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918152
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
6-(4-ethylpiperazin-1-yl)-7-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918291
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919205
N-[1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 167376117
2-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918239
N-[(R)-[3-(difluoromethyl)-2-fluorophenyl]-iodomethyl]-7-methoxy-6-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918822
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone
CID 164918570
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
CID 164919118
tert-butyl 4-[difluoro-[2-fluoro-3-[(1R)-1-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylate
CID 169313932
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164919329) is N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(C)C)CC4)c3F)c2cc1N1CCN(C(C)C)CC1.
What is the InChIKey of N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is WIAGXMUQQMUNFU-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H44F3N7O/c1-20(2)40-12-10-23(11-13-40)32(34,35)26-9-7-8-24(28(26)33)22(5)38-29-25-18-27(31(43-6)39-30(25)37-19-36-29)42-16-14-41(15-17-42)21(3)4/h7-9,18-23H,10-17H2,1-6H3,(H,36,37,38,39)/t22-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 599.75 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).