(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide

C16H20N8O — CID 40816143

IUPAC(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
SMILESO=C(NCCc1cnc[nH]1)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C16H20N8O/c25-16(18-4-3-12-6-17-8-19-12)11-2-1-5-24(7-11)15-13-14(21-9-20-13)22-10-23-15/h6,8-11H,1-5,7H2,(H,17,19)(H,18,25)(H,20,21,22,23)/t11-/m0/s1
InChIKeyCFRSVKLOZQPXTR-NSHDSACASA-N
MW340.39 g/mol
LogP0.65
Rot. Bonds5

About (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide

(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide (PubChem CID 40816143) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
PubChem CID40816143
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
SMILESO=C(NCCc1cnc[nH]1)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C16H20N8O/c25-16(18-4-3-12-6-17-8-19-12)11-2-1-5-24(7-11)15-13-14(21-9-20-13)22-10-23-15/h6,8-11H,1-5,7H2,(H,17,19)(H,18,25)(H,20,21,22,23)/t11-/m0/s1
InChIKeyCFRSVKLOZQPXTR-NSHDSACASA-N
XLogP0.65
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[2-(4-hydroxyphenyl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40816072
(3S)-N-(2-methylpropyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920678
(3S)-1-(7H-purin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 40920723
(3S)-N-(2-methoxyethyl)-1-[1-(7H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95552824
N-[2-(1H-imidazol-5-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 72876993
(3R)-N-(4-propan-2-ylphenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40920901
(3R)-N-(3-fluorophenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921094
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921246
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
(3S)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40826525
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
CID 133499116

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide (CID 40816143) is (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide is O=C(NCCc1cnc[nH]1)[C@H]1CCCN(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
The InChIKey is CFRSVKLOZQPXTR-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N8O/c25-16(18-4-3-12-6-17-8-19-12)11-2-1-5-24(7-11)15-13-14(21-9-20-13)22-10-23-15/h6,8-11H,1-5,7H2,(H,17,19)(H,18,25)(H,20,21,22,23)/t11-/m0/s1.
What are the key properties of (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide?
(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-(7H-purin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 40816143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).