8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine

C23H25ClFN5 — CID 142474284

IUPAC8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(CC3CNC3)cccc12)C1CC1
InChIInChI=1S/C23H25ClFN5/c1-13(15-5-6-15)27-22-18-4-2-3-16(9-14-11-26-12-14)21(18)29-23(30-22)28-17-7-8-20(25)19(24)10-17/h2-4,7-8,10,13-15,26H,5-6,9,11-12H2,1H3,(H2,27,28,29,30)/t13-/m1/s1
InChIKeyHXAYGLHLAFKIJD-CYBMUJFWSA-N
MW425.94 g/mol
LogP5.14
Rot. Bonds7

About 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine

8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine (PubChem CID 142474284) has the molecular formula C23H25ClFN5 and a molecular weight of 425.94 g/mol. Its IUPAC name is 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
PubChem CID142474284
Molecular FormulaC23H25ClFN5
Molecular Weight425.94 g/mol
Exact Mass425.18
IUPAC Name8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(CC3CNC3)cccc12)C1CC1
InChIInChI=1S/C23H25ClFN5/c1-13(15-5-6-15)27-22-18-4-2-3-16(9-14-11-26-12-14)21(18)29-23(30-22)28-17-7-8-20(25)19(24)10-17/h2-4,7-8,10,13-15,26H,5-6,9,11-12H2,1H3,(H2,27,28,29,30)/t13-/m1/s1
InChIKeyHXAYGLHLAFKIJD-CYBMUJFWSA-N
XLogP5.14
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine 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 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The IUPAC name of 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine (CID 142474284) is 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The canonical SMILES for 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine is C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2c(CC3CNC3)cccc12)C1CC1.
What is the InChIKey of 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The InChIKey is HXAYGLHLAFKIJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25ClFN5/c1-13(15-5-6-15)27-22-18-4-2-3-16(9-14-11-26-12-14)21(18)29-23(30-22)28-17-7-8-20(25)19(24)10-17/h2-4,7-8,10,13-15,26H,5-6,9,11-12H2,1H3,(H2,27,28,29,30)/t13-/m1/s1.
What are the key properties of 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine has a molecular weight of 425.94 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 142474284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).