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

C26H32ClN7O3 — CID 127048362

IUPAC2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)cc1Cl
InChIInChI=1S/C26H32ClN7O3/c27-22-13-17(1-4-20(22)24(35)30-18-2-3-18)21-15-29-34-23(21)32-25(31-19-7-11-37-12-8-19)33-26(34)28-14-16-5-9-36-10-6-16/h1,4,13,15-16,18-19H,2-3,5-12,14H2,(H,30,35)(H2,28,31,32,33)
InChIKeyRIFZOPKBDBBKKG-UHFFFAOYSA-N
MW526.04 g/mol
LogP3.77
Rot. Bonds8

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

2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (PubChem CID 127048362) has the molecular formula C26H32ClN7O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
PubChem CID127048362
Molecular FormulaC26H32ClN7O3
Molecular Weight526.04 g/mol
Exact Mass525.23
IUPAC Name2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)cc1Cl
InChIInChI=1S/C26H32ClN7O3/c27-22-13-17(1-4-20(22)24(35)30-18-2-3-18)21-15-29-34-23(21)32-25(31-19-7-11-37-12-8-19)33-26(34)28-14-16-5-9-36-10-6-16/h1,4,13,15-16,18-19H,2-3,5-12,14H2,(H,30,35)(H2,28,31,32,33)
InChIKeyRIFZOPKBDBBKKG-UHFFFAOYSA-N
XLogP3.77
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (CID 127048362) is 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)cc1Cl.
What is the InChIKey of 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The InChIKey is RIFZOPKBDBBKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3/c27-22-13-17(1-4-20(22)24(35)30-18-2-3-18)21-15-29-34-23(21)32-25(31-19-7-11-37-12-8-19)33-26(34)28-14-16-5-9-36-10-6-16/h1,4,13,15-16,18-19H,2-3,5-12,14H2,(H,30,35)(H2,28,31,32,33).
What are the key properties of 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide has a molecular weight of 526.04 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is sourced from PubChem (CID 127048362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).