N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide

C24H25F3N8O — CID 56948575

IUPACN-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)ncnc21
InChIInChI=1S/C24H25F3N8O/c1-33-19-18(32-21(33)22(36)28-12-14-6-7-14)20(30-13-29-19)34-10-8-15(9-11-34)35-17-5-3-2-4-16(17)31-23(35)24(25,26)27/h2-5,13-15H,6-12H2,1H3,(H,28,36)
InChIKeyUTMBEDBVMOBTAQ-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.71
Rot. Bonds5

About N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide

N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide (PubChem CID 56948575) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide
PubChem CID56948575
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC NameN-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)ncnc21
InChIInChI=1S/C24H25F3N8O/c1-33-19-18(32-21(33)22(36)28-12-14-6-7-14)20(30-13-29-19)34-10-8-15(9-11-34)35-17-5-3-2-4-16(17)31-23(35)24(25,26)27/h2-5,13-15H,6-12H2,1H3,(H,28,36)
InChIKeyUTMBEDBVMOBTAQ-UHFFFAOYSA-N
XLogP3.71
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide (CID 56948575) is N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide is Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(C(F)(F)F)nc5ccccc54)CC3)ncnc21.
What is the InChIKey of N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide?
The InChIKey is UTMBEDBVMOBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-33-19-18(32-21(33)22(36)28-12-14-6-7-14)20(30-13-29-19)34-10-8-15(9-11-34)35-17-5-3-2-4-16(17)31-23(35)24(25,26)27/h2-5,13-15H,6-12H2,1H3,(H,28,36).
What are the key properties of N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide?
N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-9-methyl-6-[4-[2-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]purine-8-carboxamide is sourced from PubChem (CID 56948575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).