N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide

C34H29N7OS — CID 145036219

IUPACN-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide
SMILESCN1CN=C(C2=CNC3=C(CC(N)=CC=C3c3ccsc3)N2)c2cc(-c3cncc(NC(=O)c4ccccc4)c3)ccc21
InChIInChI=1S/C34H29N7OS/c1-41-20-38-33(30-18-37-32-27(23-11-12-43-19-23)9-8-25(35)15-29(32)40-30)28-14-22(7-10-31(28)41)24-13-26(17-36-16-24)39-34(42)21-5-3-2-4-6-21/h2-14,16-19,37,40H,15,20,35H2,1H3,(H,39,42)
InChIKeyKYKUZAYAAZFAHI-UHFFFAOYSA-N
MW583.72 g/mol
LogP5.83
Rot. Bonds5

About N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide

N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide (PubChem CID 145036219) has the molecular formula C34H29N7OS and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide
PubChem CID145036219
Molecular FormulaC34H29N7OS
Molecular Weight583.72 g/mol
Exact Mass583.22
IUPAC NameN-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide
SMILESCN1CN=C(C2=CNC3=C(CC(N)=CC=C3c3ccsc3)N2)c2cc(-c3cncc(NC(=O)c4ccccc4)c3)ccc21
InChIInChI=1S/C34H29N7OS/c1-41-20-38-33(30-18-37-32-27(23-11-12-43-19-23)9-8-25(35)15-29(32)40-30)28-14-22(7-10-31(28)41)24-13-26(17-36-16-24)39-34(42)21-5-3-2-4-6-21/h2-14,16-19,37,40H,15,20,35H2,1H3,(H,39,42)
InChIKeyKYKUZAYAAZFAHI-UHFFFAOYSA-N
XLogP5.83
TPSA107.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide (CID 145036219) is N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide is CN1CN=C(C2=CNC3=C(CC(N)=CC=C3c3ccsc3)N2)c2cc(-c3cncc(NC(=O)c4ccccc4)c3)ccc21.
What is the InChIKey of N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide?
The InChIKey is KYKUZAYAAZFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7OS/c1-41-20-38-33(30-18-37-32-27(23-11-12-43-19-23)9-8-25(35)15-29(32)40-30)28-14-22(7-10-31(28)41)24-13-26(17-36-16-24)39-34(42)21-5-3-2-4-6-21/h2-14,16-19,37,40H,15,20,35H2,1H3,(H,39,42).
What are the key properties of N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide?
N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide has a molecular weight of 583.72 g/mol, XLogP of 5.83, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(6-amino-9-thiophen-3-yl-4,5-dihydro-1H-cyclohepta[b]pyrazin-3-yl)-1-methyl-2H-quinazolin-6-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145036219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).