N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide

C26H27N7O3S — CID 67101851

IUPACN-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
SMILESCN1CCC(NC(=O)c2cncc(-c3cccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)c2)CC1
InChIInChI=1S/C26H27N7O3S/c1-33-11-9-21(10-12-33)30-25(34)19-13-18(14-28-15-19)23-4-2-3-17-16-29-26(32-24(17)23)31-20-5-7-22(8-6-20)37(27,35)36/h2-8,13-16,21H,9-12H2,1H3,(H,30,34)(H2,27,35,36)(H,29,31,32)
InChIKeyKKEKGNLDRRXUNG-UHFFFAOYSA-N
MW517.62 g/mol
LogP2.91
Rot. Bonds6

About N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide

N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide (PubChem CID 67101851) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
PubChem CID67101851
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC NameN-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
SMILESCN1CCC(NC(=O)c2cncc(-c3cccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)c2)CC1
InChIInChI=1S/C26H27N7O3S/c1-33-11-9-21(10-12-33)30-25(34)19-13-18(14-28-15-19)23-4-2-3-17-16-29-26(32-24(17)23)31-20-5-7-22(8-6-20)37(27,35)36/h2-8,13-16,21H,9-12H2,1H3,(H,30,34)(H2,27,35,36)(H,29,31,32)
InChIKeyKKEKGNLDRRXUNG-UHFFFAOYSA-N
XLogP2.91
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide (CID 67101851) is N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide is CN1CCC(NC(=O)c2cncc(-c3cccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)c2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The InChIKey is KKEKGNLDRRXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-33-11-9-21(10-12-33)30-25(34)19-13-18(14-28-15-19)23-4-2-3-17-16-29-26(32-24(17)23)31-20-5-7-22(8-6-20)37(27,35)36/h2-8,13-16,21H,9-12H2,1H3,(H,30,34)(H2,27,35,36)(H,29,31,32).
What are the key properties of N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67101851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).