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

C30H32N6O5S — CID 24937747

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(S(C)(=O)=O)CC4)cc3)ncc2c1=O
InChIInChI=1S/C30H32N6O5S/c1-41-34-29(38)26-18-36(24-11-8-19-4-3-5-22(19)16-24)28-25(27(26)37)17-31-30(33-28)32-23-9-6-20(7-10-23)21-12-14-35(15-13-21)42(2,39)40/h6-11,16-18,21H,3-5,12-15H2,1-2H3,(H,34,38)(H,31,32,33)
InChIKeyWOWDRWOVQVZGQO-UHFFFAOYSA-N
MW588.69 g/mol
LogP3.44
Rot. Bonds7

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24937747) has the molecular formula C30H32N6O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24937747
Molecular FormulaC30H32N6O5S
Molecular Weight588.69 g/mol
Exact Mass588.22
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(S(C)(=O)=O)CC4)cc3)ncc2c1=O
InChIInChI=1S/C30H32N6O5S/c1-41-34-29(38)26-18-36(24-11-8-19-4-3-5-22(19)16-24)28-25(27(26)37)17-31-30(33-28)32-23-9-6-20(7-10-23)21-12-14-35(15-13-21)42(2,39)40/h6-11,16-18,21H,3-5,12-15H2,1-2H3,(H,34,38)(H,31,32,33)
InChIKeyWOWDRWOVQVZGQO-UHFFFAOYSA-N
XLogP3.44
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 53.44
H-Bond Donors ≤ 52
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)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24937747) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(S(C)(=O)=O)CC4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WOWDRWOVQVZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5S/c1-41-34-29(38)26-18-36(24-11-8-19-4-3-5-22(19)16-24)28-25(27(26)37)17-31-30(33-28)32-23-9-6-20(7-10-23)21-12-14-35(15-13-21)42(2,39)40/h6-11,16-18,21H,3-5,12-15H2,1-2H3,(H,34,38)(H,31,32,33).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 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)-N-methoxy-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24937747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).