8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one

C32H35N9O — CID 70934323

IUPAC8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN(C)CCn1c(=O)c(-c2cnc(-c3ccccn3)nc2)cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc21
InChIInChI=1S/C32H35N9O/c1-39(2)15-16-41-30-24(17-27(31(41)42)25-19-34-29(35-20-25)28-8-4-5-13-33-28)18-36-32(38-30)37-26-11-9-22(10-12-26)23-7-6-14-40(3)21-23/h4-5,8-13,17-20,23H,6-7,14-16,21H2,1-3H3,(H,36,37,38)
InChIKeyQQNQYFGSYXOBIC-UHFFFAOYSA-N
MW561.69 g/mol
LogP4.42
Rot. Bonds8

About 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one

8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934323) has the molecular formula C32H35N9O and a molecular weight of 561.69 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934323
Molecular FormulaC32H35N9O
Molecular Weight561.69 g/mol
Exact Mass561.30
IUPAC Name8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN(C)CCn1c(=O)c(-c2cnc(-c3ccccn3)nc2)cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc21
InChIInChI=1S/C32H35N9O/c1-39(2)15-16-41-30-24(17-27(31(41)42)25-19-34-29(35-20-25)28-8-4-5-13-33-28)18-36-32(38-30)37-26-11-9-22(10-12-26)23-7-6-14-40(3)21-23/h4-5,8-13,17-20,23H,6-7,14-16,21H2,1-3H3,(H,36,37,38)
InChIKeyQQNQYFGSYXOBIC-UHFFFAOYSA-N
XLogP4.42
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one (CID 70934323) is 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one is CN(C)CCn1c(=O)c(-c2cnc(-c3ccccn3)nc2)cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc21.
What is the InChIKey of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QQNQYFGSYXOBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O/c1-39(2)15-16-41-30-24(17-27(31(41)42)25-19-34-29(35-20-25)28-8-4-5-13-33-28)18-36-32(38-30)37-26-11-9-22(10-12-26)23-7-6-14-40(3)21-23/h4-5,8-13,17-20,23H,6-7,14-16,21H2,1-3H3,(H,36,37,38).
What are the key properties of 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 561.69 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).