8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C31H34N6O4 — CID 25218658

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1
InChIInChI=1S/C31H34N6O4/c1-3-36-14-6-13-31(40,19-36)22-9-5-10-23(16-22)33-30-32-17-25-27(38)26(29(39)35-41-2)18-37(28(25)34-30)24-12-11-20-7-4-8-21(20)15-24/h5,9-12,15-18,40H,3-4,6-8,13-14,19H2,1-2H3,(H,35,39)(H,32,33,34)
InChIKeyKPZAOAOHROLHAD-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.61
Rot. Bonds7

About 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25218658) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID25218658
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1
InChIInChI=1S/C31H34N6O4/c1-3-36-14-6-13-31(40,19-36)22-9-5-10-23(16-22)33-30-32-17-25-27(38)26(29(39)35-41-2)18-37(28(25)34-30)24-12-11-20-7-4-8-21(20)15-24/h5,9-12,15-18,40H,3-4,6-8,13-14,19H2,1-2H3,(H,35,39)(H,32,33,34)
InChIKeyKPZAOAOHROLHAD-UHFFFAOYSA-N
XLogP3.61
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

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CID 24937495
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CID 24937622
CID 24937622
CID 24937746
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CID 24937877
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CID 25218654
CID 25218654
CID 25218657
CID 25218657

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 25218658) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCN1CCCC(O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KPZAOAOHROLHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-3-36-14-6-13-31(40,19-36)22-9-5-10-23(16-22)33-30-32-17-25-27(38)26(29(39)35-41-2)18-37(28(25)34-30)24-12-11-20-7-4-8-21(20)15-24/h5,9-12,15-18,40H,3-4,6-8,13-14,19H2,1-2H3,(H,35,39)(H,32,33,34).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-(1-ethyl-3-hydroxypiperidin-3-yl)anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25218658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).