N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide

C28H29F2N7O3 — CID 118458718

IUPACN-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29F2N7O3/c1-17-15-18(5-8-20(17)26(38)33-19-6-7-19)21-16-32-37-25(21)34-28(40-23-4-2-3-22(29)24(23)30)35-27(37)31-9-10-36-11-13-39-14-12-36/h2-5,8,15-16,19H,6-7,9-14H2,1H3,(H,33,38)(H,31,34,35)
InChIKeyAXOAXMLOAYRCNN-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.81
Rot. Bonds9

About N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide

N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (PubChem CID 118458718) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
PubChem CID118458718
Molecular FormulaC28H29F2N7O3
Molecular Weight549.58 g/mol
Exact Mass549.23
IUPAC NameN-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCCN4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H29F2N7O3/c1-17-15-18(5-8-20(17)26(38)33-19-6-7-19)21-16-32-37-25(21)34-28(40-23-4-2-3-22(29)24(23)30)35-27(37)31-9-10-36-11-13-39-14-12-36/h2-5,8,15-16,19H,6-7,9-14H2,1H3,(H,33,38)(H,31,34,35)
InChIKeyAXOAXMLOAYRCNN-UHFFFAOYSA-N
XLogP3.81
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (CID 118458718) is N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCCN4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The InChIKey is AXOAXMLOAYRCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c1-17-15-18(5-8-20(17)26(38)33-19-6-7-19)21-16-32-37-25(21)34-28(40-23-4-2-3-22(29)24(23)30)35-27(37)31-9-10-36-11-13-39-14-12-36/h2-5,8,15-16,19H,6-7,9-14H2,1H3,(H,33,38)(H,31,34,35).
What are the key properties of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide has a molecular weight of 549.58 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is sourced from PubChem (CID 118458718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).