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

C23H26N8O2 — CID 56948204

IUPACN-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H26N8O2/c1-29-19-18(28-21(29)22(32)24-12-14-6-7-14)20(26-13-25-19)30-10-8-15(9-11-30)31-17-5-3-2-4-16(17)27-23(31)33/h2-5,13-15H,6-12H2,1H3,(H,24,32)(H,27,33)
InChIKeyAKNSVDPTHLKGHJ-UHFFFAOYSA-N
MW446.52 g/mol
LogP1.99
Rot. Bonds5

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

N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (PubChem CID 56948204) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
PubChem CID56948204
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC NameN-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H26N8O2/c1-29-19-18(28-21(29)22(32)24-12-14-6-7-14)20(26-13-25-19)30-10-8-15(9-11-30)31-17-5-3-2-4-16(17)27-23(31)33/h2-5,13-15H,6-12H2,1H3,(H,24,32)(H,27,33)
InChIKeyAKNSVDPTHLKGHJ-UHFFFAOYSA-N
XLogP1.99
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide (CID 56948204) is N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is Cn1c(C(=O)NCC2CC2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
The InChIKey is AKNSVDPTHLKGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-29-19-18(28-21(29)22(32)24-12-14-6-7-14)20(26-13-25-19)30-10-8-15(9-11-30)31-17-5-3-2-4-16(17)27-23(31)33/h2-5,13-15H,6-12H2,1H3,(H,24,32)(H,27,33).
What are the key properties of N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide?
N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-9-methyl-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]purine-8-carboxamide is sourced from PubChem (CID 56948204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).