N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline

C33H27N5 — CID 66719073

IUPACN-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline
SMILESc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccncc4)c3nc2-c2ccc(NC3CCC3)cc2)cc1
InChIInChI=1S/C33H27N5/c1-3-8-23(9-4-1)29-22-38-33(36-31(29)26-14-16-28(17-15-26)35-27-12-7-13-27)30(24-18-20-34-21-19-24)32(37-38)25-10-5-2-6-11-25/h1-6,8-11,14-22,27,35H,7,12-13H2
InChIKeyIZFUALWOOADONE-UHFFFAOYSA-N
MW493.61 g/mol
LogP7.76
Rot. Bonds6

About N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline

N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline (PubChem CID 66719073) has the molecular formula C33H27N5 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline.

Molecular Properties

Compound NameN-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline
PubChem CID66719073
Molecular FormulaC33H27N5
Molecular Weight493.61 g/mol
Exact Mass493.23
IUPAC NameN-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline
SMILESc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccncc4)c3nc2-c2ccc(NC3CCC3)cc2)cc1
InChIInChI=1S/C33H27N5/c1-3-8-23(9-4-1)29-22-38-33(36-31(29)26-14-16-28(17-15-26)35-27-12-7-13-27)30(24-18-20-34-21-19-24)32(37-38)25-10-5-2-6-11-25/h1-6,8-11,14-22,27,35H,7,12-13H2
InChIKeyIZFUALWOOADONE-UHFFFAOYSA-N
XLogP7.76
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?
The IUPAC name of N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline (CID 66719073) is N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline.
What is the SMILES notation for N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?
The canonical SMILES for N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline is c1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccncc4)c3nc2-c2ccc(NC3CCC3)cc2)cc1.
What is the InChIKey of N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?
The InChIKey is IZFUALWOOADONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5/c1-3-8-23(9-4-1)29-22-38-33(36-31(29)26-14-16-28(17-15-26)35-27-12-7-13-27)30(24-18-20-34-21-19-24)32(37-38)25-10-5-2-6-11-25/h1-6,8-11,14-22,27,35H,7,12-13H2.
What are the key properties of N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?
N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline has a molecular weight of 493.61 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-4-(2,6-diphenyl-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline is sourced from PubChem (CID 66719073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).