4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid

C21H20ClN7O3S — CID 118572315

IUPAC4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
SMILESCC(Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20ClN7O3S/c1-11(26-17-16-19(24-9-23-17)33-10-25-16)18-27-14-4-2-3-13(22)15(14)20(30)29(18)12-5-7-28(8-6-12)21(31)32/h2-4,9-12H,5-8H2,1H3,(H,31,32)(H,23,24,26)
InChIKeyJGFBGJQUCPOWCK-UHFFFAOYSA-N
MW485.96 g/mol
LogP3.94
Rot. Bonds4

About 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid

4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid (PubChem CID 118572315) has the molecular formula C21H20ClN7O3S and a molecular weight of 485.96 g/mol. Its IUPAC name is 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
PubChem CID118572315
Molecular FormulaC21H20ClN7O3S
Molecular Weight485.96 g/mol
Exact Mass485.10
IUPAC Name4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid
SMILESCC(Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20ClN7O3S/c1-11(26-17-16-19(24-9-23-17)33-10-25-16)18-27-14-4-2-3-13(22)15(14)20(30)29(18)12-5-7-28(8-6-12)21(31)32/h2-4,9-12H,5-8H2,1H3,(H,31,32)(H,23,24,26)
InChIKeyJGFBGJQUCPOWCK-UHFFFAOYSA-N
XLogP3.94
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588
2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
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
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572597
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
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
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836
3-(azepan-4-yl)-5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinazolin-4-one
CID 118572185
[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
CID 118572369
2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one
CID 175391533

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 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) is 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid is CC(Nc1ncnc2scnc12)c1nc2cccc(Cl)c2c(=O)n1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is JGFBGJQUCPOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O3S/c1-11(26-17-16-19(24-9-23-17)33-10-25-16)18-27-14-4-2-3-13(22)15(14)20(30)29(18)12-5-7-28(8-6-12)21(31)32/h2-4,9-12H,5-8H2,1H3,(H,31,32)(H,23,24,26).
What are the key properties of 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid?
4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 485.96 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118572315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).