5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one

C25H20ClN7OS — CID 78320054

IUPAC5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CSCN2c2ncnc3nc[nH]c23)n1-c1ccccc1C1CC1
InChIInChI=1S/C25H20ClN7OS/c26-16-5-3-6-17-20(16)25(34)33(18-7-2-1-4-15(18)14-8-9-14)23(31-17)19-10-35-13-32(19)24-21-22(28-11-27-21)29-12-30-24/h1-7,11-12,14,19H,8-10,13H2,(H,27,28,29,30)/t19-/m0/s1
InChIKeyGECSQXBYKHNOJJ-IBGZPJMESA-N
MW502.00 g/mol
LogP4.83
Rot. Bonds4

About 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one

5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one (PubChem CID 78320054) has the molecular formula C25H20ClN7OS and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one
PubChem CID78320054
Molecular FormulaC25H20ClN7OS
Molecular Weight502.00 g/mol
Exact Mass501.11
IUPAC Name5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CSCN2c2ncnc3nc[nH]c23)n1-c1ccccc1C1CC1
InChIInChI=1S/C25H20ClN7OS/c26-16-5-3-6-17-20(16)25(34)33(18-7-2-1-4-15(18)14-8-9-14)23(31-17)19-10-35-13-32(19)24-21-22(28-11-27-21)29-12-30-24/h1-7,11-12,14,19H,8-10,13H2,(H,27,28,29,30)/t19-/m0/s1
InChIKeyGECSQXBYKHNOJJ-IBGZPJMESA-N
XLogP4.83
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one with MolForge

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Related Compounds

Duvelisib
CID 50905713
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 137540895
5-chloro-2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-3-phenylquinazolin-4-one
CID 137540896
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-methyl-3-phenylquinazolin-4-one
CID 137540914
5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
CID 156809015
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one
CID 164628240
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 57488712
Ipi-145;ink1197
CID 58008990
4-amino-6-[(4R)-4-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-1,3-thiazolidin-3-yl]pyrimidine-5-carbonitrile
CID 78324443
5-amino-2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-3-phenylquinazolin-4-one
CID 137540911

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one (CID 78320054) is 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one is O=c1c2c(Cl)cccc2nc([C@@H]2CSCN2c2ncnc3nc[nH]c23)n1-c1ccccc1C1CC1.
What is the InChIKey of 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one?
The InChIKey is GECSQXBYKHNOJJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20ClN7OS/c26-16-5-3-6-17-20(16)25(34)33(18-7-2-1-4-15(18)14-8-9-14)23(31-17)19-10-35-13-32(19)24-21-22(28-11-27-21)29-12-30-24/h1-7,11-12,14,19H,8-10,13H2,(H,27,28,29,30)/t19-/m0/s1.
What are the key properties of 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one?
5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one has a molecular weight of 502.00 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 78320054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).