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

C21H21ClF2N8OS — CID 118572567

IUPAC5-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
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCN(CC(F)F)CC1
InChIInChI=1S/C21H21ClF2N8OS/c1-12(28-18-17-20(26-10-25-18)34-11-27-17)19-29-14-4-2-3-13(22)16(14)21(33)32(19)31-7-5-30(6-8-31)9-15(23)24/h2-4,10-12,15H,5-9H2,1H3,(H,25,26,28)/t12-/m0/s1
InChIKeyZTWJBZSIRKIVEJ-LBPRGKRZSA-N
MW506.97 g/mol
LogP3.14
Rot. Bonds6

About 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

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 (PubChem CID 118572567) has the molecular formula C21H21ClF2N8OS and a molecular weight of 506.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID118572567
Molecular FormulaC21H21ClF2N8OS
Molecular Weight506.97 g/mol
Exact Mass506.12
IUPAC Name5-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
SMILESC[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCN(CC(F)F)CC1
InChIInChI=1S/C21H21ClF2N8OS/c1-12(28-18-17-20(26-10-25-18)34-11-27-17)19-29-14-4-2-3-13(22)16(14)21(33)32(19)31-7-5-30(6-8-31)9-15(23)24/h2-4,10-12,15H,5-9H2,1H3,(H,25,26,28)/t12-/m0/s1
InChIKeyZTWJBZSIRKIVEJ-LBPRGKRZSA-N
XLogP3.14
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(4-tert-butylpiperazin-1-yl)-5-chloro-2-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)propyl]quinazolin-4-one
CID 150530921
4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
CID 118572315
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
CID 118571317
5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575473
2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
CID 90232694
2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 118572275
8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235926
5-chloro-2-[(1S)-1-(methylamino)ethyl]-3-piperazin-1-ylquinazolin-4-one
CID 155183311
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572502
2,4-diamino-6-[1-[5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572303
2-[(1S)-1-aminoethyl]-5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]quinazolin-4-one
CID 118572548
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-chloroquinazolin-4-one
CID 118574347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1N1CCN(CC(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is ZTWJBZSIRKIVEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21ClF2N8OS/c1-12(28-18-17-20(26-10-25-18)34-11-27-17)19-29-14-4-2-3-13(22)16(14)21(33)32(19)31-7-5-30(6-8-31)9-15(23)24/h2-4,10-12,15H,5-9H2,1H3,(H,25,26,28)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.97 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).