5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one

C20H21ClN8OS — CID 118572672

IUPAC5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C20H21ClN8OS/c1-2-13(26-17-16-19(24-10-23-17)31-11-25-16)18-27-14-5-3-4-12(21)15(14)20(30)29(18)28-8-6-22-7-9-28/h3-5,10-11,13,22H,2,6-9H2,1H3,(H,23,24,26)/t13-/m0/s1
InChIKeyDMBMFLDNFNWQGS-ZDUSSCGKSA-N
MW456.96 g/mol
LogP2.55
Rot. Bonds5

About 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one

5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one (PubChem CID 118572672) has the molecular formula C20H21ClN8OS and a molecular weight of 456.96 g/mol. Its IUPAC name is 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one
PubChem CID118572672
Molecular FormulaC20H21ClN8OS
Molecular Weight456.96 g/mol
Exact Mass456.12
IUPAC Name5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one
SMILESCC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C20H21ClN8OS/c1-2-13(26-17-16-19(24-10-23-17)31-11-25-16)18-27-14-5-3-4-12(21)15(14)20(30)29(18)28-8-6-22-7-9-28/h3-5,10-11,13,22H,2,6-9H2,1H3,(H,23,24,26)/t13-/m0/s1
InChIKeyDMBMFLDNFNWQGS-ZDUSSCGKSA-N
XLogP2.55
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one
CID 164628240
5-Chloro-3-(2-fluorophenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10114067
5-Chloro-3-(2-chlorophenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10115147
3-Biphenyl-2-yl-5-chloro-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10141582
5-Chloro-2-(9H-purin-6-ylsulfanylmethyl)-3-o-tolyl-3H-quinazolin-4-one
CID 10296641
2-[(1S)-1-[[6-amino-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287570
N-(3-chloro-2-methylphenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 16027960
5-chloro-8-fluoro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118572500
3-(3-amino-3-methylbutyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118573778
3-(3-aminopropyl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118573839
3-(3-aminopropyl)-5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]quinazolin-4-one
CID 118573916

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one (CID 118572672) is 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one is CC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCNCC1.
What is the InChIKey of 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?
The InChIKey is DMBMFLDNFNWQGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN8OS/c1-2-13(26-17-16-19(24-10-23-17)31-11-25-16)18-27-14-5-3-4-12(21)15(14)20(30)29(18)28-8-6-22-7-9-28/h3-5,10-11,13,22H,2,6-9H2,1H3,(H,23,24,26)/t13-/m0/s1.
What are the key properties of 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one?
5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one has a molecular weight of 456.96 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 118572672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).