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

C31H42ClF2N7 — CID 164918290

IUPAC7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1CCC(C(F)(F)c2cccc([C@@H](C)Nc3ncnc4nc(Cl)c(N5CCN(C(C)C)CC5)cc34)c2)CC1
InChIInChI=1S/C31H42ClF2N7/c1-20(2)39-11-9-24(10-12-39)31(33,34)25-8-6-7-23(17-25)22(5)37-29-26-18-27(28(32)38-30(26)36-19-35-29)41-15-13-40(14-16-41)21(3)4/h6-8,17-22,24H,9-16H2,1-5H3,(H,35,36,37,38)/t22-/m1/s1
InChIKeyQWLPVQORLYVCAU-JOCHJYFZSA-N
MW586.18 g/mol
LogP6.59
Rot. Bonds8

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

7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164918290) has the molecular formula C31H42ClF2N7 and a molecular weight of 586.18 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
PubChem CID164918290
Molecular FormulaC31H42ClF2N7
Molecular Weight586.18 g/mol
Exact Mass585.32
IUPAC Name7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1CCC(C(F)(F)c2cccc([C@@H](C)Nc3ncnc4nc(Cl)c(N5CCN(C(C)C)CC5)cc34)c2)CC1
InChIInChI=1S/C31H42ClF2N7/c1-20(2)39-11-9-24(10-12-39)31(33,34)25-8-6-7-23(17-25)22(5)37-29-26-18-27(28(32)38-30(26)36-19-35-29)41-15-13-40(14-16-41)21(3)4/h6-8,17-22,24H,9-16H2,1-5H3,(H,35,36,37,38)/t22-/m1/s1
InChIKeyQWLPVQORLYVCAU-JOCHJYFZSA-N
XLogP6.59
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.18
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Arylpyrido[2,3-d]pyrimidine deriv. 81
CID 5328183
1-(2-Chloro-3,6-difluorobenzyl)-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine
CID 46906669
6-Arylpyrido[2,3-d]pyrimidine deriv. 80
CID 11963952
5-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 2796249
2-[6-(2,6-Dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine
CID 6326405
5-chloro-6-ethyl-N-[1-(2-quinolyl)ethyl]pyrimidin-4-amine
CID 16076200
N-(3-chlorophenyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidin-7-amine
CID 44528130
N-(4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 49863799
N-[(1S)-1-(4-chlorophenyl)ethyl]-6-[3-(5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-amine
CID 57396049
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine
CID 71602694
6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine
CID 90645509
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155530695

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine (CID 164918290) is 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is CC(C)N1CCC(C(F)(F)c2cccc([C@@H](C)Nc3ncnc4nc(Cl)c(N5CCN(C(C)C)CC5)cc34)c2)CC1.
What is the InChIKey of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is QWLPVQORLYVCAU-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H42ClF2N7/c1-20(2)39-11-9-24(10-12-39)31(33,34)25-8-6-7-23(17-25)22(5)37-29-26-18-27(28(32)38-30(26)36-19-35-29)41-15-13-40(14-16-41)21(3)4/h6-8,17-22,24H,9-16H2,1-5H3,(H,35,36,37,38)/t22-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine?
7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 586.18 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164918290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).