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

C28H31N7O2 — CID 90176227

IUPAC4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H31N7O2/c1-18-15-20(7-10-23(18)26(36)31-22-8-9-22)24-17-30-35-25(24)33-27(32-21-5-3-2-4-6-21)34-28(35)29-16-19-11-13-37-14-12-19/h2-7,10,15,17,19,22H,8-9,11-14,16H2,1H3,(H,31,36)(H2,29,32,33,34)
InChIKeyVGJPHIRIEBLYEQ-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.57
Rot. Bonds8

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

4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 90176227) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID90176227
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H31N7O2/c1-18-15-20(7-10-23(18)26(36)31-22-8-9-22)24-17-30-35-25(24)33-27(32-21-5-3-2-4-6-21)34-28(35)29-16-19-11-13-37-14-12-19/h2-7,10,15,17,19,22H,8-9,11-14,16H2,1H3,(H,31,36)(H2,29,32,33,34)
InChIKeyVGJPHIRIEBLYEQ-UHFFFAOYSA-N
XLogP4.57
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide (CID 90176227) is 4-[2-anilino-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-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is VGJPHIRIEBLYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-18-15-20(7-10-23(18)26(36)31-22-8-9-22)24-17-30-35-25(24)33-27(32-21-5-3-2-4-6-21)34-28(35)29-16-19-11-13-37-14-12-19/h2-7,10,15,17,19,22H,8-9,11-14,16H2,1H3,(H,31,36)(H2,29,32,33,34).
What are the key properties of 4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 497.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-anilino-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 90176227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).