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

C30H32N6O5S — CID 59724064

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(CCN4CCS(=O)(=O)CC4)c3)ncc2c1=O
InChIInChI=1S/C30H32N6O5S/c1-41-34-29(38)26-19-36(24-9-8-21-5-3-6-22(21)17-24)28-25(27(26)37)18-31-30(33-28)32-23-7-2-4-20(16-23)10-11-35-12-14-42(39,40)15-13-35/h2,4,7-9,16-19H,3,5-6,10-15H2,1H3,(H,34,38)(H,31,32,33)
InChIKeyDTOULTFBRRUXBG-UHFFFAOYSA-N
MW588.69 g/mol
LogP2.58
Rot. Bonds8

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

8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724064) 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)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724064
Molecular FormulaC30H32N6O5S
Molecular Weight588.69 g/mol
Exact Mass588.22
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(CCN4CCS(=O)(=O)CC4)c3)ncc2c1=O
InChIInChI=1S/C30H32N6O5S/c1-41-34-29(38)26-19-36(24-9-8-21-5-3-6-22(21)17-24)28-25(27(26)37)18-31-30(33-28)32-23-7-2-4-20(16-23)10-11-35-12-14-42(39,40)15-13-35/h2,4,7-9,16-19H,3,5-6,10-15H2,1H3,(H,34,38)(H,31,32,33)
InChIKeyDTOULTFBRRUXBG-UHFFFAOYSA-N
XLogP2.58
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724064) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]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-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3cccc(CCN4CCS(=O)(=O)CC4)c3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DTOULTFBRRUXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5S/c1-41-34-29(38)26-19-36(24-9-8-21-5-3-6-22(21)17-24)28-25(27(26)37)18-31-30(33-28)32-23-7-2-4-20(16-23)10-11-35-12-14-42(39,40)15-13-35/h2,4,7-9,16-19H,3,5-6,10-15H2,1H3,(H,34,38)(H,31,32,33).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 588.69 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).