3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine

C20H20N6S — CID 70214137

IUPAC3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine
SMILESNc1c(C2CCSCC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C20H20N6S/c21-17-18(12-5-7-27-8-6-12)25-20-15(11-24-26(20)19(17)22)14-9-13-3-1-2-4-16(13)23-10-14/h1-4,9-12H,5-8,21-22H2
InChIKeyXBICMAISRFSHQZ-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.72
Rot. Bonds2

About 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine

3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine (PubChem CID 70214137) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine.

Molecular Properties

Compound Name3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine
PubChem CID70214137
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine
SMILESNc1c(C2CCSCC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C20H20N6S/c21-17-18(12-5-7-27-8-6-12)25-20-15(11-24-26(20)19(17)22)14-9-13-3-1-2-4-16(13)23-10-14/h1-4,9-12H,5-8,21-22H2
InChIKeyXBICMAISRFSHQZ-UHFFFAOYSA-N
XLogP3.72
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine?
The IUPAC name of 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine (CID 70214137) is 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine.
What is the SMILES notation for 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine?
The canonical SMILES for 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine is Nc1c(C2CCSCC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.
What is the InChIKey of 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine?
The InChIKey is XBICMAISRFSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c21-17-18(12-5-7-27-8-6-12)25-20-15(11-24-26(20)19(17)22)14-9-13-3-1-2-4-16(13)23-10-14/h1-4,9-12H,5-8,21-22H2.
What are the key properties of 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine?
3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine has a molecular weight of 376.49 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-3-yl-5-(thian-4-yl)pyrazolo[1,5-a]pyrimidine-6,7-diamine is sourced from PubChem (CID 70214137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).