4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid

C31H36N8O4S — CID 68701039

IUPAC4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid
SMILESN#Cc1ccc2c(ccn2-c2ccnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C4CCNCC4)cc3)n2)c1.O=CO
InChIInChI=1S/C30H34N8O2S.CH2O2/c31-22-23-3-8-28-24(21-23)12-18-37(28)29-11-15-33-30(35-29)34-25-4-6-27(7-5-25)41(39,40)38(26-9-13-32-14-10-26)20-19-36-16-1-2-17-36;2-1-3/h3-8,11-12,15,18,21,26,32H,1-2,9-10,13-14,16-17,19-20H2,(H,33,34,35);1H,(H,2,3)
InChIKeyYCGXEOSYAQITMB-UHFFFAOYSA-N
MW616.75 g/mol
LogP3.58
Rot. Bonds9

About 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid

4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid (PubChem CID 68701039) has the molecular formula C31H36N8O4S and a molecular weight of 616.75 g/mol. Its IUPAC name is 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid.

Molecular Properties

Compound Name4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid
PubChem CID68701039
Molecular FormulaC31H36N8O4S
Molecular Weight616.75 g/mol
Exact Mass616.26
IUPAC Name4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid
SMILESN#Cc1ccc2c(ccn2-c2ccnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C4CCNCC4)cc3)n2)c1.O=CO
InChIInChI=1S/C30H34N8O2S.CH2O2/c31-22-23-3-8-28-24(21-23)12-18-37(28)29-11-15-33-30(35-29)34-25-4-6-27(7-5-25)41(39,40)38(26-9-13-32-14-10-26)20-19-36-16-1-2-17-36;2-1-3/h3-8,11-12,15,18,21,26,32H,1-2,9-10,13-14,16-17,19-20H2,(H,33,34,35);1H,(H,2,3)
InChIKeyYCGXEOSYAQITMB-UHFFFAOYSA-N
XLogP3.58
TPSA156.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.75
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid?
The IUPAC name of 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid (CID 68701039) is 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid.
What is the SMILES notation for 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid?
The canonical SMILES for 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid is N#Cc1ccc2c(ccn2-c2ccnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C4CCNCC4)cc3)n2)c1.O=CO.
What is the InChIKey of 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid?
The InChIKey is YCGXEOSYAQITMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2S.CH2O2/c31-22-23-3-8-28-24(21-23)12-18-37(28)29-11-15-33-30(35-29)34-25-4-6-27(7-5-25)41(39,40)38(26-9-13-32-14-10-26)20-19-36-16-1-2-17-36;2-1-3/h3-8,11-12,15,18,21,26,32H,1-2,9-10,13-14,16-17,19-20H2,(H,33,34,35);1H,(H,2,3).
What are the key properties of 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid?
4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid has a molecular weight of 616.75 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-cyanoindol-1-yl)pyrimidin-2-yl]amino]-N-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;formic acid is sourced from PubChem (CID 68701039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).