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

C27H35N7O2 — CID 75202873

IUPAC4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H35N7O2/c1-17-14-19(6-9-22(17)25(35)30-21-7-8-21)23-16-29-34-24(23)32-26(31-20-4-2-3-5-20)33-27(34)28-15-18-10-12-36-13-11-18/h6,9,14,16,18,20-21H,2-5,7-8,10-13,15H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyGYXMCBREDHDQOR-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.18
Rot. Bonds8

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

4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 75202873) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID75202873
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H35N7O2/c1-17-14-19(6-9-22(17)25(35)30-21-7-8-21)23-16-29-34-24(23)32-26(31-20-4-2-3-5-20)33-27(34)28-15-18-10-12-36-13-11-18/h6,9,14,16,18,20-21H,2-5,7-8,10-13,15H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyGYXMCBREDHDQOR-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 66603863
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CID 66695602

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide (CID 75202873) is 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is GYXMCBREDHDQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-17-14-19(6-9-22(17)25(35)30-21-7-8-21)23-16-29-34-24(23)32-26(31-20-4-2-3-5-20)33-27(34)28-15-18-10-12-36-13-11-18/h6,9,14,16,18,20-21H,2-5,7-8,10-13,15H2,1H3,(H,30,35)(H2,28,31,32,33).
What are the key properties of 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide?
4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 489.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 75202873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).