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

C28H36FN7O2 — CID 90176179

IUPAC4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
SMILESCN(c1nc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(F)c3)c2n1)C1CCCCC1
InChIInChI=1S/C28H36FN7O2/c1-35(21-5-3-2-4-6-21)28-33-25-23(19-7-10-22(24(29)15-19)26(37)32-20-8-9-20)17-31-36(25)27(34-28)30-16-18-11-13-38-14-12-18/h7,10,15,17-18,20-21H,2-6,8-9,11-14,16H2,1H3,(H,32,37)(H,30,33,34)
InChIKeySRKBABCQKXGMIB-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.43
Rot. Bonds8

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

4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 90176179) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
PubChem CID90176179
Molecular FormulaC28H36FN7O2
Molecular Weight521.64 g/mol
Exact Mass521.29
IUPAC Name4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
SMILESCN(c1nc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(F)c3)c2n1)C1CCCCC1
InChIInChI=1S/C28H36FN7O2/c1-35(21-5-3-2-4-6-21)28-33-25-23(19-7-10-22(24(29)15-19)26(37)32-20-8-9-20)17-31-36(25)27(34-28)30-16-18-11-13-38-14-12-18/h7,10,15,17-18,20-21H,2-6,8-9,11-14,16H2,1H3,(H,32,37)(H,30,33,34)
InChIKeySRKBABCQKXGMIB-UHFFFAOYSA-N
XLogP4.43
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide (CID 90176179) is 4-[2-[cyclohexyl(methyl)amino]-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-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide is CN(c1nc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(F)c3)c2n1)C1CCCCC1.
What is the InChIKey of 4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is SRKBABCQKXGMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-35(21-5-3-2-4-6-21)28-33-25-23(19-7-10-22(24(29)15-19)26(37)32-20-8-9-20)17-31-36(25)27(34-28)30-16-18-11-13-38-14-12-18/h7,10,15,17-18,20-21H,2-6,8-9,11-14,16H2,1H3,(H,32,37)(H,30,33,34).
What are the key properties of 4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide?
4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 521.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclohexyl(methyl)amino]-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 90176179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).