5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one

C20H15ClN8OS — CID 118575473

IUPAC5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3scnc23)C2CC2)n1-c1ccn[nH]1
InChIInChI=1S/C20H15ClN8OS/c21-11-2-1-3-12-14(11)20(30)29(13-6-7-25-28-13)18(26-12)15(10-4-5-10)27-17-16-19(23-8-22-17)31-9-24-16/h1-3,6-10,15H,4-5H2,(H,25,28)(H,22,23,27)/t15-/m0/s1
InChIKeyNCDUGMBNAYGSAL-HNNXBMFYSA-N
MW450.92 g/mol
LogP3.73
Rot. Bonds5

About 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one

5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one (PubChem CID 118575473) has the molecular formula C20H15ClN8OS and a molecular weight of 450.92 g/mol. Its IUPAC name is 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
PubChem CID118575473
Molecular FormulaC20H15ClN8OS
Molecular Weight450.92 g/mol
Exact Mass450.08
IUPAC Name5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3scnc23)C2CC2)n1-c1ccn[nH]1
InChIInChI=1S/C20H15ClN8OS/c21-11-2-1-3-12-14(11)20(30)29(13-6-7-25-28-13)18(26-12)15(10-4-5-10)27-17-16-19(23-8-22-17)31-9-24-16/h1-3,6-10,15H,4-5H2,(H,25,28)(H,22,23,27)/t15-/m0/s1
InChIKeyNCDUGMBNAYGSAL-HNNXBMFYSA-N
XLogP3.73
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The IUPAC name of 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) is 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one is O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3scnc23)C2CC2)n1-c1ccn[nH]1.
What is the InChIKey of 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
The InChIKey is NCDUGMBNAYGSAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15ClN8OS/c21-11-2-1-3-12-14(11)20(30)29(13-6-7-25-28-13)18(26-12)15(10-4-5-10)27-17-16-19(23-8-22-17)31-9-24-16/h1-3,6-10,15H,4-5H2,(H,25,28)(H,22,23,27)/t15-/m0/s1.
What are the key properties of 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one?
5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one has a molecular weight of 450.92 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-(1H-pyrazol-5-yl)quinazolin-4-one is sourced from PubChem (CID 118575473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).