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

C27H35N7O3 — CID 90176117

IUPACN-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H35N7O3/c1-17-14-19(2-5-22(17)25(35)30-20-3-4-20)23-16-29-34-24(23)32-26(31-21-8-12-37-13-9-21)33-27(34)28-15-18-6-10-36-11-7-18/h2,5,14,16,18,20-21H,3-4,6-13,15H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyFJHWXDPTOXZTJA-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.42
Rot. Bonds8

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

N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (PubChem CID 90176117) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
PubChem CID90176117
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC NameN-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H35N7O3/c1-17-14-19(2-5-22(17)25(35)30-20-3-4-20)23-16-29-34-24(23)32-26(31-21-8-12-37-13-9-21)33-27(34)28-15-18-6-10-36-11-7-18/h2,5,14,16,18,20-21H,3-4,6-13,15H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyFJHWXDPTOXZTJA-UHFFFAOYSA-N
XLogP3.42
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (CID 90176117) is N-cyclopropyl-2-methyl-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 N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCOCC4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The InChIKey is FJHWXDPTOXZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-17-14-19(2-5-22(17)25(35)30-20-3-4-20)23-16-29-34-24(23)32-26(31-21-8-12-37-13-9-21)33-27(34)28-15-18-6-10-36-11-7-18/h2,5,14,16,18,20-21H,3-4,6-13,15H2,1H3,(H,30,35)(H2,28,31,32,33).
What are the key properties of N-cyclopropyl-2-methyl-4-[2-(oxan-4-ylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
N-cyclopropyl-2-methyl-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 505.62 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-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 90176117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).