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

C30H33N7O4 — CID 75203379

IUPAC4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCC(=O)Nc1cccc(Oc2nc(NCC3CCOCC3)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c1
InChIInChI=1S/C30H33N7O4/c1-18-14-21(6-9-25(18)28(39)34-22-7-8-22)26-17-32-37-27(26)35-30(36-29(37)31-16-20-10-12-40-13-11-20)41-24-5-3-4-23(15-24)33-19(2)38/h3-6,9,14-15,17,20,22H,7-8,10-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,31,35,36)
InChIKeyOECLKEUZAQNLIZ-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.58
Rot. Bonds9

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

4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 75203379) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID75203379
Molecular FormulaC30H33N7O4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Name4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCC(=O)Nc1cccc(Oc2nc(NCC3CCOCC3)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c1
InChIInChI=1S/C30H33N7O4/c1-18-14-21(6-9-25(18)28(39)34-22-7-8-22)26-17-32-37-27(26)35-30(36-29(37)31-16-20-10-12-40-13-11-20)41-24-5-3-4-23(15-24)33-19(2)38/h3-6,9,14-15,17,20,22H,7-8,10-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,31,35,36)
InChIKeyOECLKEUZAQNLIZ-UHFFFAOYSA-N
XLogP4.58
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 78320750
CID 78320750
CID 118086034
CID 118086034
CID 90176196
CID 90176196
CID 71735440
CID 71735440
CID 71737355
CID 71737355
CID 75202872
CID 75202872
CID 90176119
CID 90176119
CID 118452766
CID 118452766
CID 90725181
CID 90725181
CID 91299904
CID 91299904
CID 127049041
CID 127049041
CID 127052461
CID 127052461

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide (CID 75203379) is 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide is CC(=O)Nc1cccc(Oc2nc(NCC3CCOCC3)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c1.
What is the InChIKey of 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is OECLKEUZAQNLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-18-14-21(6-9-25(18)28(39)34-22-7-8-22)26-17-32-37-27(26)35-30(36-29(37)31-16-20-10-12-40-13-11-20)41-24-5-3-4-23(15-24)33-19(2)38/h3-6,9,14-15,17,20,22H,7-8,10-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,31,35,36).
What are the key properties of 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 555.64 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-acetamidophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 75203379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).