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

C27H33FN6O3 — CID 137476578

IUPAC4-[2-cyclohexyloxy-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(OC4CCCCC4)nc23)cc1F
InChIInChI=1S/C27H33FN6O3/c28-23-14-18(6-9-21(23)25(35)31-19-7-8-19)22-16-30-34-24(22)32-27(37-20-4-2-1-3-5-20)33-26(34)29-15-17-10-12-36-13-11-17/h6,9,14,16-17,19-20H,1-5,7-8,10-13,15H2,(H,31,35)(H,29,32,33)
InChIKeyKTVCNBCSXRDPKF-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.37
Rot. Bonds8

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

4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 137476578) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
PubChem CID137476578
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name4-[2-cyclohexyloxy-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(OC4CCCCC4)nc23)cc1F
InChIInChI=1S/C27H33FN6O3/c28-23-14-18(6-9-21(23)25(35)31-19-7-8-19)22-16-30-34-24(22)32-27(37-20-4-2-1-3-5-20)33-26(34)29-15-17-10-12-36-13-11-17/h6,9,14,16-17,19-20H,1-5,7-8,10-13,15H2,(H,31,35)(H,29,32,33)
InChIKeyKTVCNBCSXRDPKF-UHFFFAOYSA-N
XLogP4.37
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide (CID 137476578) is 4-[2-cyclohexyloxy-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-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[2-cyclohexyloxy-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(OC4CCCCC4)nc23)cc1F.
What is the InChIKey of 4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is KTVCNBCSXRDPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c28-23-14-18(6-9-21(23)25(35)31-19-7-8-19)22-16-30-34-24(22)32-27(37-20-4-2-1-3-5-20)33-26(34)29-15-17-10-12-36-13-11-17/h6,9,14,16-17,19-20H,1-5,7-8,10-13,15H2,(H,31,35)(H,29,32,33).
What are the key properties of 4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 508.60 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 137476578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).