5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C19H19ClFN7 — CID 10250350

IUPAC5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(Nc3ccc(F)c(Cl)c3)cc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C19H19ClFN7/c20-15-7-14(5-6-16(15)21)26-18-8-17(25-13-3-1-12(23)2-4-13)27-19-11(9-22)10-24-28(18)19/h5-8,10,12-13,26H,1-4,23H2,(H,25,27)
InChIKeyNYDFVFWQQZXRJN-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.82
Rot. Bonds4

About 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 10250350) has the molecular formula C19H19ClFN7 and a molecular weight of 399.86 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID10250350
Molecular FormulaC19H19ClFN7
Molecular Weight399.86 g/mol
Exact Mass399.14
IUPAC Name5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(Nc3ccc(F)c(Cl)c3)cc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C19H19ClFN7/c20-15-7-14(5-6-16(15)21)26-18-8-17(25-13-3-1-12(23)2-4-13)27-19-11(9-22)10-24-28(18)19/h5-8,10,12-13,26H,1-4,23H2,(H,25,27)
InChIKeyNYDFVFWQQZXRJN-UHFFFAOYSA-N
XLogP3.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 10250350) is 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c(Nc3ccc(F)c(Cl)c3)cc(NC3CCC(N)CC3)nc12.
What is the InChIKey of 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NYDFVFWQQZXRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN7/c20-15-7-14(5-6-16(15)21)26-18-8-17(25-13-3-1-12(23)2-4-13)27-19-11(9-22)10-24-28(18)19/h5-8,10,12-13,26H,1-4,23H2,(H,25,27).
What are the key properties of 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 399.86 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)amino]-7-(3-chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 10250350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).