8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C25H32N6O — CID 5330349

IUPAC8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
InChIInChI=1S/C25H32N6O/c1-16-12-23(32)31(21-6-4-5-7-21)24-22(16)13-26-25(29-24)28-19-8-10-20(11-9-19)30-14-17(2)27-18(3)15-30/h8-13,17-18,21,27H,4-7,14-15H2,1-3H3,(H,26,28,29)/t17-,18+
InChIKeyNBQXGCYGWSWENM-HDICACEKSA-N
MW432.57 g/mol
LogP4.15
Rot. Bonds4

About 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330349) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID5330349
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
InChIInChI=1S/C25H32N6O/c1-16-12-23(32)31(21-6-4-5-7-21)24-22(16)13-26-25(29-24)28-19-8-10-20(11-9-19)30-14-17(2)27-18(3)15-30/h8-13,17-18,21,27H,4-7,14-15H2,1-3H3,(H,26,28,29)/t17-,18+
InChIKeyNBQXGCYGWSWENM-HDICACEKSA-N
XLogP4.15
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 5330349) is 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12.
What is the InChIKey of 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NBQXGCYGWSWENM-HDICACEKSA-N. The full InChI is InChI=1S/C25H32N6O/c1-16-12-23(32)31(21-6-4-5-7-21)24-22(16)13-26-25(29-24)28-19-8-10-20(11-9-19)30-14-17(2)27-18(3)15-30/h8-13,17-18,21,27H,4-7,14-15H2,1-3H3,(H,26,28,29)/t17-,18+.
What are the key properties of 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 432.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).