4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine

C29H32FN7 — CID 155249930

IUPAC4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCC1(C)CNCCC1C(N)c1nc(-c2ccnc(Nc3ccc(F)cc3)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C29H32FN7/c1-29(2)16-32-11-10-22(29)26(31)27-25-21(17-3-4-17)14-33-15-23(25)36-28(37-27)18-9-12-34-24(13-18)35-20-7-5-19(30)6-8-20/h5-9,12-15,17,22,26,32H,3-4,10-11,16,31H2,1-2H3,(H,34,35)
InChIKeyLMNHBCOACHEYMU-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.48
Rot. Bonds6

About 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine

4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine (PubChem CID 155249930) has the molecular formula C29H32FN7 and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
PubChem CID155249930
Molecular FormulaC29H32FN7
Molecular Weight497.62 g/mol
Exact Mass497.27
IUPAC Name4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCC1(C)CNCCC1C(N)c1nc(-c2ccnc(Nc3ccc(F)cc3)c2)nc2cncc(C3CC3)c12
InChIInChI=1S/C29H32FN7/c1-29(2)16-32-11-10-22(29)26(31)27-25-21(17-3-4-17)14-33-15-23(25)36-28(37-27)18-9-12-34-24(13-18)35-20-7-5-19(30)6-8-20/h5-9,12-15,17,22,26,32H,3-4,10-11,16,31H2,1-2H3,(H,34,35)
InChIKeyLMNHBCOACHEYMU-UHFFFAOYSA-N
XLogP5.48
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methylphenyl)pyridin-2-amine
CID 155249922
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-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 90099129
2-[2-(4-chloroanilino)-4-pyridinyl]-5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-N-methylpyrido[3,4-d]pyrimidin-4-amine
CID 118224977
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
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
5-cyclopropyl-N-(3,3-dimethylpiperidin-4-yl)-2-[[2-(4-fluoroanilino)-4-pyridinyl]methyl]pyrido[3,4-d]pyrimidin-4-amine
CID 123164551
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
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-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-methylpyridin-3-amine
CID 90099833
4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 90099731
5-cyclopropyl-2-[2-(2,6-difluoroanilino)-4-pyridinyl]-N-piperidin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 90098813

Frequently Asked Questions

What is the IUPAC name of 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The IUPAC name of 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) is 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine.
What is the SMILES notation for 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine is CC1(C)CNCCC1C(N)c1nc(-c2ccnc(Nc3ccc(F)cc3)c2)nc2cncc(C3CC3)c12.
What is the InChIKey of 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The InChIKey is LMNHBCOACHEYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7/c1-29(2)16-32-11-10-22(29)26(31)27-25-21(17-3-4-17)14-33-15-23(25)36-28(37-27)18-9-12-34-24(13-18)35-20-7-5-19(30)6-8-20/h5-9,12-15,17,22,26,32H,3-4,10-11,16,31H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine has a molecular weight of 497.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[amino-(3,3-dimethylpiperidin-4-yl)methyl]-5-cyclopropylpyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine is sourced from PubChem (CID 155249930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).