5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one

C19H18Cl2N8OS — CID 118572559

IUPAC5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2c(Cl)ccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C19H18Cl2N8OS/c1-10(26-16-15-18(24-8-23-16)31-9-25-15)17-27-14-12(21)3-2-11(20)13(14)19(30)29(17)28-6-4-22-5-7-28/h2-3,8-10,22H,4-7H2,1H3,(H,23,24,26)/t10-/m0/s1
InChIKeyBGZBLLQEPROPNS-JTQLQIEISA-N
MW477.38 g/mol
LogP2.82
Rot. Bonds4

About 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one

5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (PubChem CID 118572559) has the molecular formula C19H18Cl2N8OS and a molecular weight of 477.38 g/mol. Its IUPAC name is 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
PubChem CID118572559
Molecular FormulaC19H18Cl2N8OS
Molecular Weight477.38 g/mol
Exact Mass476.07
IUPAC Name5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2c(Cl)ccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C19H18Cl2N8OS/c1-10(26-16-15-18(24-8-23-16)31-9-25-15)17-27-14-12(21)3-2-11(20)13(14)19(30)29(17)28-6-4-22-5-7-28/h2-3,8-10,22H,4-7H2,1H3,(H,23,24,26)/t10-/m0/s1
InChIKeyBGZBLLQEPROPNS-JTQLQIEISA-N
XLogP2.82
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one with MolForge

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Related Compounds

5-Chloro-3-(2-chlorophenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10115147
5-Chloro-2-(9H-purin-6-ylsulfanylmethyl)-3-o-tolyl-3H-quinazolin-4-one
CID 10296641
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
5-chloro-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118572567
5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118572158
5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
CID 118572535
5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one
CID 118572655
5-chloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one
CID 118572672
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235845

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (CID 118572559) is 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one is C[C@H](Nc1ncnc2scnc12)c1nc2c(Cl)ccc(Cl)c2c(=O)n1N1CCNCC1.
What is the InChIKey of 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The InChIKey is BGZBLLQEPROPNS-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18Cl2N8OS/c1-10(26-16-15-18(24-8-23-16)31-9-25-15)17-27-14-12(21)3-2-11(20)13(14)19(30)29(17)28-6-4-22-5-7-28/h2-3,8-10,22H,4-7H2,1H3,(H,23,24,26)/t10-/m0/s1.
What are the key properties of 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one has a molecular weight of 477.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118572559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).