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

C27H29N7O3S — CID 67102174

IUPACN-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cncc(-c2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)c1)C1CCNCC1
InChIInChI=1S/C27H29N7O3S/c1-17(18-9-11-29-12-10-18)32-26(35)21-13-20(14-30-15-21)24-4-2-3-19-16-31-27(34-25(19)24)33-22-5-7-23(8-6-22)38(28,36)37/h2-8,13-18,29H,9-12H2,1H3,(H,32,35)(H2,28,36,37)(H,31,33,34)
InChIKeyFQOUJDRHYFDUEF-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.20
Rot. Bonds7

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

N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide (PubChem CID 67102174) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
PubChem CID67102174
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameN-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cncc(-c2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)c1)C1CCNCC1
InChIInChI=1S/C27H29N7O3S/c1-17(18-9-11-29-12-10-18)32-26(35)21-13-20(14-30-15-21)24-4-2-3-19-16-31-27(34-25(19)24)33-22-5-7-23(8-6-22)38(28,36)37/h2-8,13-18,29H,9-12H2,1H3,(H,32,35)(H2,28,36,37)(H,31,33,34)
InChIKeyFQOUJDRHYFDUEF-UHFFFAOYSA-N
XLogP3.20
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide (CID 67102174) is N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide is CC(NC(=O)c1cncc(-c2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)c1)C1CCNCC1.
What is the InChIKey of N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The InChIKey is FQOUJDRHYFDUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-17(18-9-11-29-12-10-18)32-26(35)21-13-20(14-30-15-21)24-4-2-3-19-16-31-27(34-25(19)24)33-22-5-7-23(8-6-22)38(28,36)37/h2-8,13-18,29H,9-12H2,1H3,(H,32,35)(H2,28,36,37)(H,31,33,34).
What are the key properties of N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-piperidin-4-ylethyl)-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67102174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).