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

C28H30FN7O2 — CID 127052461

IUPACN-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4F)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H30FN7O2/c1-17-14-19(6-9-21(17)26(37)32-20-7-8-20)22-16-31-36-25(22)34-27(33-24-5-3-2-4-23(24)29)35-28(36)30-15-18-10-12-38-13-11-18/h2-6,9,14,16,18,20H,7-8,10-13,15H2,1H3,(H,32,37)(H2,30,33,34,35)
InChIKeyIYIWFIKOGBBKHY-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.71
Rot. Bonds8

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

N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (PubChem CID 127052461) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
PubChem CID127052461
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC NameN-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4F)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H30FN7O2/c1-17-14-19(6-9-21(17)26(37)32-20-7-8-20)22-16-31-36-25(22)34-27(33-24-5-3-2-4-23(24)29)35-28(36)30-15-18-10-12-38-13-11-18/h2-6,9,14,16,18,20H,7-8,10-13,15H2,1H3,(H,32,37)(H2,30,33,34,35)
InChIKeyIYIWFIKOGBBKHY-UHFFFAOYSA-N
XLogP4.71
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (CID 127052461) is N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Nc4ccccc4F)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The InChIKey is IYIWFIKOGBBKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-17-14-19(6-9-21(17)26(37)32-20-7-8-20)22-16-31-36-25(22)34-27(33-24-5-3-2-4-23(24)29)35-28(36)30-15-18-10-12-38-13-11-18/h2-6,9,14,16,18,20H,7-8,10-13,15H2,1H3,(H,32,37)(H2,30,33,34,35).
What are the key properties of N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide has a molecular weight of 515.59 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is sourced from PubChem (CID 127052461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).