5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile

C21H21N7S — CID 45485230

IUPAC5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
SMILESN#Cc1c(NC2CCC(N)CC2)cc(Nc2nc3ccccc3s2)n2nccc12
InChIInChI=1S/C21H21N7S/c22-12-15-17(25-14-7-5-13(23)6-8-14)11-20(28-18(15)9-10-24-28)27-21-26-16-3-1-2-4-19(16)29-21/h1-4,9-11,13-14,25H,5-8,23H2,(H,26,27)
InChIKeyYYTZQVRCJDKNTB-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.24
Rot. Bonds4

About 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile

5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile (PubChem CID 45485230) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
PubChem CID45485230
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
SMILESN#Cc1c(NC2CCC(N)CC2)cc(Nc2nc3ccccc3s2)n2nccc12
InChIInChI=1S/C21H21N7S/c22-12-15-17(25-14-7-5-13(23)6-8-14)11-20(28-18(15)9-10-24-28)27-21-26-16-3-1-2-4-19(16)29-21/h1-4,9-11,13-14,25H,5-8,23H2,(H,26,27)
InChIKeyYYTZQVRCJDKNTB-UHFFFAOYSA-N
XLogP4.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
The IUPAC name of 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile (CID 45485230) is 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile.
What is the SMILES notation for 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
The canonical SMILES for 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile is N#Cc1c(NC2CCC(N)CC2)cc(Nc2nc3ccccc3s2)n2nccc12.
What is the InChIKey of 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
The InChIKey is YYTZQVRCJDKNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c22-12-15-17(25-14-7-5-13(23)6-8-14)11-20(28-18(15)9-10-24-28)27-21-26-16-3-1-2-4-19(16)29-21/h1-4,9-11,13-14,25H,5-8,23H2,(H,26,27).
What are the key properties of 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile has a molecular weight of 403.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)amino]-7-(1,3-benzothiazol-2-ylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile is sourced from PubChem (CID 45485230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).