N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide

C27H35N7O2 — CID 90176183

IUPACN-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1NC(=O)C1CC1
InChIInChI=1S/C27H35N7O2/c1-17-14-20(8-9-23(17)31-25(35)19-6-7-19)22-16-29-34-24(22)32-26(30-21-4-2-3-5-21)33-27(34)28-15-18-10-12-36-13-11-18/h8-9,14,16,18-19,21H,2-7,10-13,15H2,1H3,(H,31,35)(H2,28,30,32,33)
InChIKeyRNYGRCCJSZYAQZ-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.64
Rot. Bonds8

About N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide

N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide (PubChem CID 90176183) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide
PubChem CID90176183
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC NameN-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1NC(=O)C1CC1
InChIInChI=1S/C27H35N7O2/c1-17-14-20(8-9-23(17)31-25(35)19-6-7-19)22-16-29-34-24(22)32-26(30-21-4-2-3-5-21)33-27(34)28-15-18-10-12-36-13-11-18/h8-9,14,16,18-19,21H,2-7,10-13,15H2,1H3,(H,31,35)(H2,28,30,32,33)
InChIKeyRNYGRCCJSZYAQZ-UHFFFAOYSA-N
XLogP4.64
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide (CID 90176183) is N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1NC(=O)C1CC1.
What is the InChIKey of N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide?
The InChIKey is RNYGRCCJSZYAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-17-14-20(8-9-23(17)31-25(35)19-6-7-19)22-16-29-34-24(22)32-26(30-21-4-2-3-5-21)33-27(34)28-15-18-10-12-36-13-11-18/h8-9,14,16,18-19,21H,2-7,10-13,15H2,1H3,(H,31,35)(H2,28,30,32,33).
What are the key properties of N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide?
N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 90176183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).