8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C31H34N6O4 — CID 24938120

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H34N6O4/c1-41-35-30(40)27-19-37(25-10-7-20-3-2-4-23(20)17-25)29-26(28(27)39)18-32-31(34-29)33-24-8-5-21(6-9-24)22-11-13-36(14-12-22)15-16-38/h5-10,17-19,22,38H,2-4,11-16H2,1H3,(H,35,40)(H,32,33,34)
InChIKeyQHXRDFSJUBZKCP-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.48
Rot. Bonds8

About 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24938120) 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-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24938120
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H34N6O4/c1-41-35-30(40)27-19-37(25-10-7-20-3-2-4-23(20)17-25)29-26(28(27)39)18-32-31(34-29)33-24-8-5-21(6-9-24)22-11-13-36(14-12-22)15-16-38/h5-10,17-19,22,38H,2-4,11-16H2,1H3,(H,35,40)(H,32,33,34)
InChIKeyQHXRDFSJUBZKCP-UHFFFAOYSA-N
XLogP3.48
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-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-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24938120) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-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-[4-[1-(2-hydroxyethyl)piperidin-4-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-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CCO)CC4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QHXRDFSJUBZKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-41-35-30(40)27-19-37(25-10-7-20-3-2-4-23(20)17-25)29-26(28(27)39)18-32-31(34-29)33-24-8-5-21(6-9-24)22-11-13-36(14-12-22)15-16-38/h5-10,17-19,22,38H,2-4,11-16H2,1H3,(H,35,40)(H,32,33,34).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.48, 8 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-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24938120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).