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

C17H18ClFN6S — CID 87838792

IUPAC5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCC(Nc2nc3nc(-c4ccc(F)c(Cl)c4)nc(N)c3s2)CC1
InChIInChI=1S/C17H18ClFN6S/c1-25-6-4-10(5-7-25)21-17-24-16-13(26-17)14(20)22-15(23-16)9-2-3-12(19)11(18)8-9/h2-3,8,10H,4-7H2,1H3,(H3,20,21,22,23,24)
InChIKeyUQEUATWYLXSPEE-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.63
Rot. Bonds3

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

5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 87838792) has the molecular formula C17H18ClFN6S and a molecular weight of 392.89 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID87838792
Molecular FormulaC17H18ClFN6S
Molecular Weight392.89 g/mol
Exact Mass392.10
IUPAC Name5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCC(Nc2nc3nc(-c4ccc(F)c(Cl)c4)nc(N)c3s2)CC1
InChIInChI=1S/C17H18ClFN6S/c1-25-6-4-10(5-7-25)21-17-24-16-13(26-17)14(20)22-15(23-16)9-2-3-12(19)11(18)8-9/h2-3,8,10H,4-7H2,1H3,(H3,20,21,22,23,24)
InChIKeyUQEUATWYLXSPEE-UHFFFAOYSA-N
XLogP3.63
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 87838792) is 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CN1CCC(Nc2nc3nc(-c4ccc(F)c(Cl)c4)nc(N)c3s2)CC1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is UQEUATWYLXSPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6S/c1-25-6-4-10(5-7-25)21-17-24-16-13(26-17)14(20)22-15(23-16)9-2-3-12(19)11(18)8-9/h2-3,8,10H,4-7H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 392.89 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 87838792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).