6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

C17H22ClFN6S — CID 90843448

IUPAC6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESNC1SC2=C(N=CN(c3ccc(F)c(Cl)c3)C2N)N1CCN1CCCC1
InChIInChI=1S/C17H22ClFN6S/c18-12-9-11(3-4-13(12)19)25-10-22-16-14(15(25)20)26-17(21)24(16)8-7-23-5-1-2-6-23/h3-4,9-10,15,17H,1-2,5-8,20-21H2
InChIKeyRTHDGPPTQZMPJO-UHFFFAOYSA-N
MW396.92 g/mol
LogP2.17
Rot. Bonds4

About 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 90843448) has the molecular formula C17H22ClFN6S and a molecular weight of 396.92 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID90843448
Molecular FormulaC17H22ClFN6S
Molecular Weight396.92 g/mol
Exact Mass396.13
IUPAC Name6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESNC1SC2=C(N=CN(c3ccc(F)c(Cl)c3)C2N)N1CCN1CCCC1
InChIInChI=1S/C17H22ClFN6S/c18-12-9-11(3-4-13(12)19)25-10-22-16-14(15(25)20)26-17(21)24(16)8-7-23-5-1-2-6-23/h3-4,9-10,15,17H,1-2,5-8,20-21H2
InChIKeyRTHDGPPTQZMPJO-UHFFFAOYSA-N
XLogP2.17
TPSA74.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 90843448) is 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is NC1SC2=C(N=CN(c3ccc(F)c(Cl)c3)C2N)N1CCN1CCCC1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is RTHDGPPTQZMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6S/c18-12-9-11(3-4-13(12)19)25-10-22-16-14(15(25)20)26-17(21)24(16)8-7-23-5-1-2-6-23/h3-4,9-10,15,17H,1-2,5-8,20-21H2.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 396.92 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-3-(2-pyrrolidin-1-ylethyl)-2,7-dihydro-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 90843448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).