2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine

C29H32ClN7 — CID 118224977

IUPAC2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCN(c1nc(-c2ccnc(Nc3ccc(Cl)cc3)c2)nc2cncc(C3CC3)c12)C1CCNCC1(C)C
InChIInChI=1S/C29H32ClN7/c1-29(2)17-31-12-11-24(29)37(3)28-26-22(18-4-5-18)15-32-16-23(26)35-27(36-28)19-10-13-33-25(14-19)34-21-8-6-20(30)7-9-21/h6-10,13-16,18,24,31H,4-5,11-12,17H2,1-3H3,(H,33,34)
InChIKeyVPUPBQAVOYNXLU-UHFFFAOYSA-N
MW514.08 g/mol
LogP6.19
Rot. Bonds6

About 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine

2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118224977) has the molecular formula C29H32ClN7 and a molecular weight of 514.08 g/mol. Its IUPAC name is 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID118224977
Molecular FormulaC29H32ClN7
Molecular Weight514.08 g/mol
Exact Mass513.24
IUPAC Name2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCN(c1nc(-c2ccnc(Nc3ccc(Cl)cc3)c2)nc2cncc(C3CC3)c12)C1CCNCC1(C)C
InChIInChI=1S/C29H32ClN7/c1-29(2)17-31-12-11-24(29)37(3)28-26-22(18-4-5-18)15-32-16-23(26)35-27(36-28)19-10-13-33-25(14-19)34-21-8-6-20(30)7-9-21/h6-10,13-16,18,24,31H,4-5,11-12,17H2,1-3H3,(H,33,34)
InChIKeyVPUPBQAVOYNXLU-UHFFFAOYSA-N
XLogP6.19
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.08
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 155249930
4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-methylphenyl)pyridin-2-amine
CID 155249922
5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 90098739
5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 118224956
5-cyclobutyl-N-methyl-N-(3-methylpiperidin-4-yl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-amine
CID 123756095
4-[[5-(cyclobutadienyl)-2-[2-[(3,5,6-trifluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]-3-methylpiperidin-3-ol
CID 118388609
4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 90099129
5-cyclobutyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388304
N-[4-[5-cyclopropyl-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-2-amine
CID 155394455
N-[4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
CID 90100226
4-N-[5-cyclopropyl-2-[2-[(3,5-difluoro-2-pyridinyl)amino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]-1-N-methylbenzene-1,4-diamine
CID 90099985
5-cyclobutyl-2-[2-[(4,6-difluoro-2-pyridinyl)amino]-4-pyridinyl]-N-(3,3-dimethylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388704

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine (CID 118224977) is 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine is CN(c1nc(-c2ccnc(Nc3ccc(Cl)cc3)c2)nc2cncc(C3CC3)c12)C1CCNCC1(C)C.
What is the InChIKey of 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is VPUPBQAVOYNXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7/c1-29(2)17-31-12-11-24(29)37(3)28-26-22(18-4-5-18)15-32-16-23(26)35-27(36-28)19-10-13-33-25(14-19)34-21-8-6-20(30)7-9-21/h6-10,13-16,18,24,31H,4-5,11-12,17H2,1-3H3,(H,33,34).
What are the key properties of 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine?
2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 514.08 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118224977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).