4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide

C26H32FN7O2 — CID 90176200

IUPAC4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1F
InChIInChI=1S/C26H32FN7O2/c27-22-13-17(5-8-20(22)24(35)30-19-6-7-19)21-15-29-34-23(21)32-25(31-18-3-1-2-4-18)33-26(34)28-14-16-9-11-36-12-10-16/h5,8,13,15-16,18-19H,1-4,6-7,9-12,14H2,(H,30,35)(H2,28,31,32,33)
InChIKeyNOPCZMDLBKYCCI-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.02
Rot. Bonds8

About 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide

4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 90176200) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
PubChem CID90176200
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC Name4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1F
InChIInChI=1S/C26H32FN7O2/c27-22-13-17(5-8-20(22)24(35)30-19-6-7-19)21-15-29-34-23(21)32-25(31-18-3-1-2-4-18)33-26(34)28-14-16-9-11-36-12-10-16/h5,8,13,15-16,18-19H,1-4,6-7,9-12,14H2,(H,30,35)(H2,28,31,32,33)
InChIKeyNOPCZMDLBKYCCI-UHFFFAOYSA-N
XLogP4.02
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide (CID 90176200) is 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide is O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1F.
What is the InChIKey of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is NOPCZMDLBKYCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O2/c27-22-13-17(5-8-20(22)24(35)30-19-6-7-19)21-15-29-34-23(21)32-25(31-18-3-1-2-4-18)33-26(34)28-14-16-9-11-36-12-10-16/h5,8,13,15-16,18-19H,1-4,6-7,9-12,14H2,(H,30,35)(H2,28,31,32,33).
What are the key properties of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 493.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 90176200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).