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

C27H29N7O3S — CID 67102172

IUPACN-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
SMILESCN1CCC(CNC(=O)c2cncc(-c3cccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)c2)CC1
InChIInChI=1S/C27H29N7O3S/c1-34-11-9-18(10-12-34)14-30-26(35)21-13-20(15-29-16-21)24-4-2-3-19-17-31-27(33-25(19)24)32-22-5-7-23(8-6-22)38(28,36)37/h2-8,13,15-18H,9-12,14H2,1H3,(H,30,35)(H2,28,36,37)(H,31,32,33)
InChIKeyOHGZRMYMFXRPKL-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.15
Rot. Bonds7

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

N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide (PubChem CID 67102172) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
PubChem CID67102172
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameN-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide
SMILESCN1CCC(CNC(=O)c2cncc(-c3cccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)c2)CC1
InChIInChI=1S/C27H29N7O3S/c1-34-11-9-18(10-12-34)14-30-26(35)21-13-20(15-29-16-21)24-4-2-3-19-17-31-27(33-25(19)24)32-22-5-7-23(8-6-22)38(28,36)37/h2-8,13,15-18H,9-12,14H2,1H3,(H,30,35)(H2,28,36,37)(H,31,32,33)
InChIKeyOHGZRMYMFXRPKL-UHFFFAOYSA-N
XLogP3.15
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.15
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)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide (CID 67102172) is N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide is CN1CCC(CNC(=O)c2cncc(-c3cccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)c2)CC1.
What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
The InChIKey is OHGZRMYMFXRPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-34-11-9-18(10-12-34)14-30-26(35)21-13-20(15-29-16-21)24-4-2-3-19-17-31-27(33-25(19)24)32-22-5-7-23(8-6-22)38(28,36)37/h2-8,13,15-18H,9-12,14H2,1H3,(H,30,35)(H2,28,36,37)(H,31,32,33).
What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide?
N-[(1-methylpiperidin-4-yl)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 3.15, 7 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)methyl]-5-[2-(4-sulfamoylanilino)quinazolin-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67102172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).