8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

About 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 137437084) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID	137437084
Molecular Formula	C32H39N9O3
Molecular Weight	597.72 g/mol
Exact Mass	597.32
IUPAC Name	8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILES	COc1ncc(-c2c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc3n([C@H]3CCCN(C(C)=O)C3)c2=O)cn1
InChI	InChI=1S/C32H39N9O3/c1-20-15-24(8-9-27(20)39-13-11-38(4)12-14-39)36-31-33-18-26-21(2)28(23-16-34-32(44-5)35-17-23)30(43)41(29(26)37-31)25-7-6-10-40(19-25)22(3)42/h8-9,15-18,25H,6-7,10-14,19H2,1-5H3,(H,33,36,37)/t25-/m0/s1
InChIKey	OMOHYGQGEQMCOC-VWLOTQADSA-N
XLogP	3.55
TPSA	121.61 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 137437084) is 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is COc1ncc(-c2c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc3n([C@H]3CCCN(C(C)=O)C3)c2=O)cn1.

What is the InChIKey of 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OMOHYGQGEQMCOC-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-20-15-24(8-9-27(20)39-13-11-38(4)12-14-39)36-31-33-18-26-21(2)28(23-16-34-32(44-5)35-17-23)30(43)41(29(26)37-31)25-7-6-10-40(19-25)22(3)42/h8-9,15-18,25H,6-7,10-14,19H2,1-5H3,(H,33,36,37)/t25-/m0/s1.

What are the key properties of 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.72 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 137437084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).