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

C32H35N7O6S — CID 24938004

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CC(=O)NS(C)(=O)=O)CC4)cc3)ncc2c1=O
InChIInChI=1S/C32H35N7O6S/c1-45-36-31(42)27-18-39(25-11-8-20-4-3-5-23(20)16-25)30-26(29(27)41)17-33-32(35-30)34-24-9-6-21(7-10-24)22-12-14-38(15-13-22)19-28(40)37-46(2,43)44/h6-11,16-18,22H,3-5,12-15,19H2,1-2H3,(H,36,42)(H,37,40)(H,33,34,35)
InChIKeyMCPIALALUKQODJ-UHFFFAOYSA-N
MW645.74 g/mol
LogP2.56
Rot. Bonds9

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

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24938004) has the molecular formula C32H35N7O6S and a molecular weight of 645.74 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID24938004
Molecular FormulaC32H35N7O6S
Molecular Weight645.74 g/mol
Exact Mass645.24
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CC(=O)NS(C)(=O)=O)CC4)cc3)ncc2c1=O
InChIInChI=1S/C32H35N7O6S/c1-45-36-31(42)27-18-39(25-11-8-20-4-3-5-23(20)16-25)30-26(29(27)41)17-33-32(35-30)34-24-9-6-21(7-10-24)22-12-14-38(15-13-22)19-28(40)37-46(2,43)44/h6-11,16-18,22H,3-5,12-15,19H2,1-2H3,(H,36,42)(H,37,40)(H,33,34,35)
InChIKeyMCPIALALUKQODJ-UHFFFAOYSA-N
XLogP2.56
TPSA164.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 24938004) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]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-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(CC(=O)NS(C)(=O)=O)CC4)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MCPIALALUKQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O6S/c1-45-36-31(42)27-18-39(25-11-8-20-4-3-5-23(20)16-25)30-26(29(27)41)17-33-32(35-30)34-24-9-6-21(7-10-24)22-12-14-38(15-13-22)19-28(40)37-46(2,43)44/h6-11,16-18,22H,3-5,12-15,19H2,1-2H3,(H,36,42)(H,37,40)(H,33,34,35).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 645.74 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-[1-[2-(methanesulfonamido)-2-oxoethyl]piperidin-4-yl]anilino]-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24938004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).