4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C20H19N7OS — CID 77014396

IUPAC4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNCc1cnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)s1
InChIInChI=1S/C20H19N7OS/c21-8-14-10-24-20(29-14)27-13-4-1-3-12(7-13)9-23-19-16-6-2-5-15(18(22)28)17(16)25-11-26-19/h1-7,10-11H,8-9,21H2,(H2,22,28)(H,24,27)(H,23,25,26)
InChIKeyHTRVDWTYRAEJCW-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.00
Rot. Bonds7

About 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 77014396) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID77014396
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNCc1cnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)s1
InChIInChI=1S/C20H19N7OS/c21-8-14-10-24-20(29-14)27-13-4-1-3-12(7-13)9-23-19-16-6-2-5-15(18(22)28)17(16)25-11-26-19/h1-7,10-11H,8-9,21H2,(H2,22,28)(H,24,27)(H,23,25,26)
InChIKeyHTRVDWTYRAEJCW-UHFFFAOYSA-N
XLogP3.00
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide 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 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 77014396) is 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NCc1cnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)s1.
What is the InChIKey of 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is HTRVDWTYRAEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c21-8-14-10-24-20(29-14)27-13-4-1-3-12(7-13)9-23-19-16-6-2-5-15(18(22)28)17(16)25-11-26-19/h1-7,10-11H,8-9,21H2,(H2,22,28)(H,24,27)(H,23,25,26).
What are the key properties of 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[5-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 77014396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).