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

C30H32N6O4 — CID 24937877

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O
InChIInChI=1S/C30H32N6O4/c1-39-34-29(38)26-19-36(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)37)18-31-30(33-28)32-23-8-5-20(6-9-23)11-12-35-13-15-40-16-14-35/h5-10,17-19H,2-4,11-16H2,1H3,(H,34,38)(H,31,32,33)
InChIKeyZRFHPQJKWGDUBG-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.18
Rot. Bonds8

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24937877) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24937877
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O
InChIInChI=1S/C30H32N6O4/c1-39-34-29(38)26-19-36(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)37)18-31-30(33-28)32-23-8-5-20(6-9-23)11-12-35-13-15-40-16-14-35/h5-10,17-19H,2-4,11-16H2,1H3,(H,34,38)(H,31,32,33)
InChIKeyZRFHPQJKWGDUBG-UHFFFAOYSA-N
XLogP3.18
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.18
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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24937877) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)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-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZRFHPQJKWGDUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-39-34-29(38)26-19-36(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)37)18-31-30(33-28)32-23-8-5-20(6-9-23)11-12-35-13-15-40-16-14-35/h5-10,17-19H,2-4,11-16H2,1H3,(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-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 3.18, 8 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-(2-morpholin-4-ylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24937877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).