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

C20H20ClN7OS — CID 118572535

IUPAC5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCNCC1
InChIInChI=1S/C20H20ClN7OS/c1-11(26-17-16-19(24-9-23-17)30-10-25-16)18-27-14-4-2-3-13(21)15(14)20(29)28(18)12-5-7-22-8-6-12/h2-4,9-12,22H,5-8H2,1H3,(H,23,24,26)/t11-/m0/s1
InChIKeySPSXOJFYOBWRRB-NSHDSACASA-N
MW441.95 g/mol
LogP3.55
Rot. Bonds4

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

5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (PubChem CID 118572535) has the molecular formula C20H20ClN7OS and a molecular weight of 441.95 g/mol. Its IUPAC name is 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
PubChem CID118572535
Molecular FormulaC20H20ClN7OS
Molecular Weight441.95 g/mol
Exact Mass441.11
IUPAC Name5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCNCC1
InChIInChI=1S/C20H20ClN7OS/c1-11(26-17-16-19(24-9-23-17)30-10-25-16)18-27-14-4-2-3-13(21)15(14)20(29)28(18)12-5-7-22-8-6-12/h2-4,9-12,22H,5-8H2,1H3,(H,23,24,26)/t11-/m0/s1
InChIKeySPSXOJFYOBWRRB-NSHDSACASA-N
XLogP3.55
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.95
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-3-piperidin-4-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-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
5-chloro-2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-3-phenylquinazolin-4-one
CID 137540896
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-(3-Chlorophenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580946
5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 57488712
5-chloro-2-[(S)-cyclobutyl-(7H-purin-6-ylamino)methyl]-3-phenylquinazolin-4-one
CID 137540912
3-(3,4-dichlorophenyl)-2-[(9H-purin-6-ylthio)methyl]-4(3H)-quinazolinone
CID 1270351
3-(2-Chloro-phenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 1093514
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (CID 118572535) is 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one is C[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCNCC1.
What is the InChIKey of 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The InChIKey is SPSXOJFYOBWRRB-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClN7OS/c1-11(26-17-16-19(24-9-23-17)30-10-25-16)18-27-14-4-2-3-13(21)15(14)20(29)28(18)12-5-7-22-8-6-12/h2-4,9-12,22H,5-8H2,1H3,(H,23,24,26)/t11-/m0/s1.
What are the key properties of 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one has a molecular weight of 441.95 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-piperidin-4-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 118572535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).