5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one

C21H21ClN8OS — CID 118572655

IUPAC5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3scnc23)C2CC2)n1N1CCNCC1
InChIInChI=1S/C21H21ClN8OS/c22-13-2-1-3-14-15(13)21(31)30(29-8-6-23-7-9-29)19(27-14)16(12-4-5-12)28-18-17-20(25-10-24-18)32-11-26-17/h1-3,10-12,16,23H,4-9H2,(H,24,25,28)/t16-/m0/s1
InChIKeyLWFKJGZNSQNJDN-INIZCTEOSA-N
MW468.97 g/mol
LogP2.55
Rot. Bonds5

About 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one

5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one (PubChem CID 118572655) has the molecular formula C21H21ClN8OS and a molecular weight of 468.97 g/mol. Its IUPAC name is 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one
PubChem CID118572655
Molecular FormulaC21H21ClN8OS
Molecular Weight468.97 g/mol
Exact Mass468.12
IUPAC Name5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3scnc23)C2CC2)n1N1CCNCC1
InChIInChI=1S/C21H21ClN8OS/c22-13-2-1-3-14-15(13)21(31)30(29-8-6-23-7-9-29)19(27-14)16(12-4-5-12)28-18-17-20(25-10-24-18)32-11-26-17/h1-3,10-12,16,23H,4-9H2,(H,24,25,28)/t16-/m0/s1
InChIKeyLWFKJGZNSQNJDN-INIZCTEOSA-N
XLogP2.55
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-piperazin-1-ylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one (CID 118572655) is 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one is O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3scnc23)C2CC2)n1N1CCNCC1.
What is the InChIKey of 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one?
The InChIKey is LWFKJGZNSQNJDN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN8OS/c22-13-2-1-3-14-15(13)21(31)30(29-8-6-23-7-9-29)19(27-14)16(12-4-5-12)28-18-17-20(25-10-24-18)32-11-26-17/h1-3,10-12,16,23H,4-9H2,(H,24,25,28)/t16-/m0/s1.
What are the key properties of 5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one?
5-chloro-2-[(S)-cyclopropyl-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)methyl]-3-piperazin-1-ylquinazolin-4-one has a molecular weight of 468.97 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-piperazin-1-ylquinazolin-4-one is sourced from PubChem (CID 118572655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).