8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C29H32N6O3 — CID 25218660

IUPAC8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C29H32N6O3/c1-4-19-6-5-7-23(16-19)35-18-25(28(37)33-38-3)26(36)24-17-30-29(32-27(24)35)31-22-10-8-20(9-11-22)21-12-14-34(2)15-13-21/h5-11,16-18,21H,4,12-15H2,1-3H3,(H,33,37)(H,30,31,32)
InChIKeyZRWCAZWEYZHFAN-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.19
Rot. Bonds7

About 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25218660) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID25218660
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1cccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C29H32N6O3/c1-4-19-6-5-7-23(16-19)35-18-25(28(37)33-38-3)26(36)24-17-30-29(32-27(24)35)31-22-10-8-20(9-11-22)21-12-14-34(2)15-13-21/h5-11,16-18,21H,4,12-15H2,1-3H3,(H,33,37)(H,30,31,32)
InChIKeyZRWCAZWEYZHFAN-UHFFFAOYSA-N
XLogP4.19
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 25218660) is 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCc1cccc(-n2cc(C(=O)NOC)c(=O)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZRWCAZWEYZHFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-4-19-6-5-7-23(16-19)35-18-25(28(37)33-38-3)26(36)24-17-30-29(32-27(24)35)31-22-10-8-20(9-11-22)21-12-14-34(2)15-13-21/h5-11,16-18,21H,4,12-15H2,1-3H3,(H,33,37)(H,30,31,32).
What are the key properties of 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethylphenyl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25218660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).