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

C31H35N7O5S — CID 59723992

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(S(C)(=O)=O)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H35N7O5S/c1-43-35-30(40)27-20-38(25-11-8-22-4-3-5-23(22)18-25)29-26(28(27)39)19-32-31(34-29)33-24-9-6-21(7-10-24)12-13-36-14-16-37(17-15-36)44(2,41)42/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34)
InChIKeyPTIVKJPVUUWPPA-UHFFFAOYSA-N
MW617.73 g/mol
LogP2.42
Rot. Bonds9

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

8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59723992) has the molecular formula C31H35N7O5S and a molecular weight of 617.73 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]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-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59723992
Molecular FormulaC31H35N7O5S
Molecular Weight617.73 g/mol
Exact Mass617.24
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(S(C)(=O)=O)CC4)cc3)ncc2c1=O
InChIInChI=1S/C31H35N7O5S/c1-43-35-30(40)27-20-38(25-11-8-22-4-3-5-23(22)18-25)29-26(28(27)39)19-32-31(34-29)33-24-9-6-21(7-10-24)12-13-36-14-16-37(17-15-36)44(2,41)42/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34)
InChIKeyPTIVKJPVUUWPPA-UHFFFAOYSA-N
XLogP2.42
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 52.42
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)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]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-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 59723992) is 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]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-(4-methylsulfonylpiperazin-1-yl)ethyl]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-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(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-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PTIVKJPVUUWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O5S/c1-43-35-30(40)27-20-38(25-11-8-22-4-3-5-23(22)18-25)29-26(28(27)39)19-32-31(34-29)33-24-9-6-21(7-10-24)12-13-36-14-16-37(17-15-36)44(2,41)42/h6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 617.73 g/mol, XLogP of 2.42, 9 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)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59723992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).