N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide

C25H28F2N8O2 — CID 66799881

IUPACN-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCn1c(C(=O)NC2CCC(F)(F)CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C25H28F2N8O2/c1-33-20-19(32-22(33)23(36)30-15-6-10-25(26,27)11-7-15)21(29-14-28-20)34-12-8-16(9-13-34)35-18-5-3-2-4-17(18)31-24(35)37/h2-5,14-16H,6-13H2,1H3,(H,30,36)(H,31,37)
InChIKeyXODQIWLSZCVESX-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.16
Rot. Bonds4

About N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide

N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (PubChem CID 66799881) has the molecular formula C25H28F2N8O2 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
PubChem CID66799881
Molecular FormulaC25H28F2N8O2
Molecular Weight510.55 g/mol
Exact Mass510.23
IUPAC NameN-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCn1c(C(=O)NC2CCC(F)(F)CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C25H28F2N8O2/c1-33-20-19(32-22(33)23(36)30-15-6-10-25(26,27)11-7-15)21(29-14-28-20)34-12-8-16(9-13-34)35-18-5-3-2-4-17(18)31-24(35)37/h2-5,14-16H,6-13H2,1H3,(H,30,36)(H,31,37)
InChIKeyXODQIWLSZCVESX-UHFFFAOYSA-N
XLogP3.16
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (CID 66799881) is N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is Cn1c(C(=O)NC2CCC(F)(F)CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The InChIKey is XODQIWLSZCVESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O2/c1-33-20-19(32-22(33)23(36)30-15-6-10-25(26,27)11-7-15)21(29-14-28-20)34-12-8-16(9-13-34)35-18-5-3-2-4-17(18)31-24(35)37/h2-5,14-16H,6-13H2,1H3,(H,30,36)(H,31,37).
What are the key properties of N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is sourced from PubChem (CID 66799881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).