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

C30H32N6O3 — CID 24880043

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C30H32N6O3/c1-35-14-12-21(13-15-35)20-6-9-23(10-7-20)32-30-31-17-25-27(37)26(29(38)34-39-2)18-36(28(25)33-30)24-11-8-19-4-3-5-22(19)16-24/h6-11,16-18,21H,3-5,12-15H2,1-2H3,(H,34,38)(H,31,32,33)
InChIKeyFIJWNTPHEHDJQG-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.11
Rot. Bonds6

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24880043) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-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-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24880043
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C30H32N6O3/c1-35-14-12-21(13-15-35)20-6-9-23(10-7-20)32-30-31-17-25-27(37)26(29(38)34-39-2)18-36(28(25)33-30)24-11-8-19-4-3-5-22(19)16-24/h6-11,16-18,21H,3-5,12-15H2,1-2H3,(H,34,38)(H,31,32,33)
InChIKeyFIJWNTPHEHDJQG-UHFFFAOYSA-N
XLogP4.11
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.11
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-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-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-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24880043) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FIJWNTPHEHDJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-35-14-12-21(13-15-35)20-6-9-23(10-7-20)32-30-31-17-25-27(37)26(29(38)34-39-2)18-36(28(25)33-30)24-11-8-19-4-3-5-22(19)16-24/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-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24880043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).