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

C17H18ClFN6S — CID 11639762

IUPAC7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCC(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)CC1
InChIInChI=1S/C17H18ClFN6S/c1-25-6-4-10(5-7-25)23-17-24-16-14(26-17)15(20-9-21-16)22-11-2-3-13(19)12(18)8-11/h2-3,8-10H,4-7H2,1H3,(H2,20,21,22,23,24)
InChIKeyHOHZQCQBWVQDMU-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.13
Rot. Bonds4

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

7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 11639762) has the molecular formula C17H18ClFN6S and a molecular weight of 392.89 g/mol. Its IUPAC name is 7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID11639762
Molecular FormulaC17H18ClFN6S
Molecular Weight392.89 g/mol
Exact Mass392.10
IUPAC Name7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCN1CCC(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)CC1
InChIInChI=1S/C17H18ClFN6S/c1-25-6-4-10(5-7-25)23-17-24-16-14(26-17)15(20-9-21-16)22-11-2-3-13(19)12(18)8-11/h2-3,8-10H,4-7H2,1H3,(H2,20,21,22,23,24)
InChIKeyHOHZQCQBWVQDMU-UHFFFAOYSA-N
XLogP4.13
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 11639762) is 7-N-(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 7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CN1CCC(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)CC1.
What is the InChIKey of 7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is HOHZQCQBWVQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6S/c1-25-6-4-10(5-7-25)23-17-24-16-14(26-17)15(20-9-21-16)22-11-2-3-13(19)12(18)8-11/h2-3,8-10H,4-7H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 7-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
7-N-(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 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(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 11639762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).