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

C19H18ClFN8OS — CID 118572500

IUPAC5-chloro-8-fluoro-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(F)ccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C19H18ClFN8OS/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
InChIKeyQGTSPLJBUVFXON-JTQLQIEISA-N
MW460.93 g/mol
LogP2.30
Rot. Bonds4

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

5-chloro-8-fluoro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one (PubChem CID 118572500) has the molecular formula C19H18ClFN8OS and a molecular weight of 460.93 g/mol. Its IUPAC name is 5-chloro-8-fluoro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-8-fluoro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one
PubChem CID118572500
Molecular FormulaC19H18ClFN8OS
Molecular Weight460.93 g/mol
Exact Mass460.10
IUPAC Name5-chloro-8-fluoro-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(F)ccc(Cl)c2c(=O)n1N1CCNCC1
InChIInChI=1S/C19H18ClFN8OS/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
InChIKeyQGTSPLJBUVFXON-JTQLQIEISA-N
XLogP2.30
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-fluoro-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-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) is 5-chloro-8-fluoro-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-chloro-8-fluoro-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-chloro-8-fluoro-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(F)ccc(Cl)c2c(=O)n1N1CCNCC1.
What is the InChIKey of 5-chloro-8-fluoro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
The InChIKey is QGTSPLJBUVFXON-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18ClFN8OS/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-chloro-8-fluoro-3-piperazin-1-yl-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-4-one?
5-chloro-8-fluoro-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 460.93 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-fluoro-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 118572500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).