7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

C17H18ClFN6OS — CID 11517095

IUPAC7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESFc1ccc(Nc2ncnc3nc(NCCN4CCOCC4)sc23)cc1Cl
InChIInChI=1S/C17H18ClFN6OS/c18-12-9-11(1-2-13(12)19)23-15-14-16(22-10-21-15)24-17(27-14)20-3-4-25-5-7-26-8-6-25/h1-2,9-10H,3-8H2,(H2,20,21,22,23,24)
InChIKeyLQQPCDIBBWIEBS-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.37
Rot. Bonds6

About 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 11517095) has the molecular formula C17H18ClFN6OS and a molecular weight of 408.89 g/mol. Its IUPAC name is 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID11517095
Molecular FormulaC17H18ClFN6OS
Molecular Weight408.89 g/mol
Exact Mass408.09
IUPAC Name7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESFc1ccc(Nc2ncnc3nc(NCCN4CCOCC4)sc23)cc1Cl
InChIInChI=1S/C17H18ClFN6OS/c18-12-9-11(1-2-13(12)19)23-15-14-16(22-10-21-15)24-17(27-14)20-3-4-25-5-7-26-8-6-25/h1-2,9-10H,3-8H2,(H2,20,21,22,23,24)
InChIKeyLQQPCDIBBWIEBS-UHFFFAOYSA-N
XLogP3.37
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 11517095) is 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is Fc1ccc(Nc2ncnc3nc(NCCN4CCOCC4)sc23)cc1Cl.
What is the InChIKey of 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is LQQPCDIBBWIEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6OS/c18-12-9-11(1-2-13(12)19)23-15-14-16(22-10-21-15)24-17(27-14)20-3-4-25-5-7-26-8-6-25/h1-2,9-10H,3-8H2,(H2,20,21,22,23,24).
What are the key properties of 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 408.89 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(3-chloro-4-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 11517095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).