(3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid

C21H26N8O2 — CID 71244213

IUPAC(3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2nc(Nc3ccc(N4CCNCC4)cc3)nc3nc[nH]c23)C1
InChIInChI=1S/C21H26N8O2/c30-20(31)14-2-1-9-29(12-14)19-17-18(24-13-23-17)26-21(27-19)25-15-3-5-16(6-4-15)28-10-7-22-8-11-28/h3-6,13-14,22H,1-2,7-12H2,(H,30,31)(H2,23,24,25,26,27)/t14-/m1/s1
InChIKeyXZGJAHQTUQUDGB-CQSZACIVSA-N
MW422.49 g/mol
LogP1.81
Rot. Bonds5

About (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid

(3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid (PubChem CID 71244213) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid
PubChem CID71244213
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name(3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2nc(Nc3ccc(N4CCNCC4)cc3)nc3nc[nH]c23)C1
InChIInChI=1S/C21H26N8O2/c30-20(31)14-2-1-9-29(12-14)19-17-18(24-13-23-17)26-21(27-19)25-15-3-5-16(6-4-15)28-10-7-22-8-11-28/h3-6,13-14,22H,1-2,7-12H2,(H,30,31)(H2,23,24,25,26,27)/t14-/m1/s1
InChIKeyXZGJAHQTUQUDGB-CQSZACIVSA-N
XLogP1.81
TPSA122.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(2-Phenylethyl)-1-(9H-purin-6-YL)piperidine-3-carboxylic acid
CID 56875801
3-[3-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 134794033
3-[3-(3H-imidazo[4,5-c]pyridin-2-yl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 134796569
3-[4-(3H-imidazo[4,5-c]pyridin-2-yl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 134797698
3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 134798269
(4-phenylpiperazin-1-yl)-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]methanone
CID 40921006
2-[(3R,4S)-1-benzyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416880
2-[(3R,4S)-1-cyclohexyl-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125418549
(3S)-1-[5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxylic acid
CID 60141496
2-[1-[5-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 60142460
2-[1-[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 60142462
2-[1-[5-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 68110537

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid (CID 71244213) is (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2nc(Nc3ccc(N4CCNCC4)cc3)nc3nc[nH]c23)C1.
What is the InChIKey of (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid?
The InChIKey is XZGJAHQTUQUDGB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N8O2/c30-20(31)14-2-1-9-29(12-14)19-17-18(24-13-23-17)26-21(27-19)25-15-3-5-16(6-4-15)28-10-7-22-8-11-28/h3-6,13-14,22H,1-2,7-12H2,(H,30,31)(H2,23,24,25,26,27)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid?
(3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(4-piperazin-1-ylanilino)-7H-purin-6-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 71244213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).