4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide

C32H40N6O4S — CID 70645922

IUPAC4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCC5CCCO5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H40N6O4S/c1-33-21-23-6-10-26(11-7-23)37-22-25-20-30(35-31(25)36-32(37)39)24-8-12-29(13-9-24)43(40,41)38(27-14-16-34-17-15-27)18-2-4-28-5-3-19-42-28/h6-13,20,22,27-28,33-34H,2-5,14-19,21H2,1H3,(H,35,36,39)
InChIKeyLPYDHYPTKCVKMT-UHFFFAOYSA-N
MW604.78 g/mol
LogP3.80
Rot. Bonds11

About 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 70645922) has the molecular formula C32H40N6O4S and a molecular weight of 604.78 g/mol. Its IUPAC name is 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID70645922
Molecular FormulaC32H40N6O4S
Molecular Weight604.78 g/mol
Exact Mass604.28
IUPAC Name4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCC5CCCO5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C32H40N6O4S/c1-33-21-23-6-10-26(11-7-23)37-22-25-20-30(35-31(25)36-32(37)39)24-8-12-29(13-9-24)43(40,41)38(27-14-16-34-17-15-27)18-2-4-28-5-3-19-42-28/h6-13,20,22,27-28,33-34H,2-5,14-19,21H2,1H3,(H,35,36,39)
InChIKeyLPYDHYPTKCVKMT-UHFFFAOYSA-N
XLogP3.80
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.78
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide (CID 70645922) is 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide is CNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCC5CCCO5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1.
What is the InChIKey of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is LPYDHYPTKCVKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4S/c1-33-21-23-6-10-26(11-7-23)37-22-25-20-30(35-31(25)36-32(37)39)24-8-12-29(13-9-24)43(40,41)38(27-14-16-34-17-15-27)18-2-4-28-5-3-19-42-28/h6-13,20,22,27-28,33-34H,2-5,14-19,21H2,1H3,(H,35,36,39).
What are the key properties of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide?
4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 604.78 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[3-(oxolan-2-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 70645922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).