4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide

C24H31N7O4 — CID 87905542

IUPAC4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide
SMILESCC(=O)NCCNc1nc(C)c2ccc(=O)n(-c3ccc(C(=O)NCCCON(C)C)cc3)c2n1
InChIInChI=1S/C24H31N7O4/c1-16-20-10-11-21(33)31(22(20)29-24(28-16)27-14-13-25-17(2)32)19-8-6-18(7-9-19)23(34)26-12-5-15-35-30(3)4/h6-11H,5,12-15H2,1-4H3,(H,25,32)(H,26,34)(H,27,28,29)
InChIKeySVUYYYGXNCBEEJ-UHFFFAOYSA-N
MW481.56 g/mol
LogP1.25
Rot. Bonds11

About 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide

4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide (PubChem CID 87905542) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide.

Molecular Properties

Compound Name4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide
PubChem CID87905542
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide
SMILESCC(=O)NCCNc1nc(C)c2ccc(=O)n(-c3ccc(C(=O)NCCCON(C)C)cc3)c2n1
InChIInChI=1S/C24H31N7O4/c1-16-20-10-11-21(33)31(22(20)29-24(28-16)27-14-13-25-17(2)32)19-8-6-18(7-9-19)23(34)26-12-5-15-35-30(3)4/h6-11H,5,12-15H2,1-4H3,(H,25,32)(H,26,34)(H,27,28,29)
InChIKeySVUYYYGXNCBEEJ-UHFFFAOYSA-N
XLogP1.25
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide?
The IUPAC name of 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide (CID 87905542) is 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide.
What is the SMILES notation for 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide?
The canonical SMILES for 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide is CC(=O)NCCNc1nc(C)c2ccc(=O)n(-c3ccc(C(=O)NCCCON(C)C)cc3)c2n1.
What is the InChIKey of 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide?
The InChIKey is SVUYYYGXNCBEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-16-20-10-11-21(33)31(22(20)29-24(28-16)27-14-13-25-17(2)32)19-8-6-18(7-9-19)23(34)26-12-5-15-35-30(3)4/h6-11H,5,12-15H2,1-4H3,(H,25,32)(H,26,34)(H,27,28,29).
What are the key properties of 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide?
4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 1.25, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetamidoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[3-(dimethylaminooxy)propyl]benzamide is sourced from PubChem (CID 87905542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).