8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide

C30H26N6O3 — CID 59724160

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(Cc4ccncc4)cc3)ncc2c1=O
InChIInChI=1S/C30H26N6O3/c1-39-35-29(38)26-18-36(24-10-7-21-3-2-4-22(21)16-24)28-25(27(26)37)17-32-30(34-28)33-23-8-5-19(6-9-23)15-20-11-13-31-14-12-20/h5-14,16-18H,2-4,15H2,1H3,(H,35,38)(H,32,33,34)
InChIKeyKXJCPBIVHLDBAW-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.29
Rot. Bonds7

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724160) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724160
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(Cc4ccncc4)cc3)ncc2c1=O
InChIInChI=1S/C30H26N6O3/c1-39-35-29(38)26-18-36(24-10-7-21-3-2-4-22(21)16-24)28-25(27(26)37)17-32-30(34-28)33-23-8-5-19(6-9-23)15-20-11-13-31-14-12-20/h5-14,16-18H,2-4,15H2,1H3,(H,35,38)(H,32,33,34)
InChIKeyKXJCPBIVHLDBAW-UHFFFAOYSA-N
XLogP4.29
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.29
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-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724160) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(Cc4ccncc4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KXJCPBIVHLDBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-39-35-29(38)26-18-36(24-10-7-21-3-2-4-22(21)16-24)28-25(27(26)37)17-32-30(34-28)33-23-8-5-19(6-9-23)15-20-11-13-31-14-12-20/h5-14,16-18H,2-4,15H2,1H3,(H,35,38)(H,32,33,34).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 4.29, 7 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-5-oxo-2-[4-(pyridin-4-ylmethyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).