N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

C23H30ClN7 — CID 20912647

IUPACN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESCc1ccc(Cl)cc1N1CCN(CCCNc2ncnc3c2nc2n3CCCC2)CC1
InChIInChI=1S/C23H30ClN7/c1-17-6-7-18(24)15-19(17)30-13-11-29(12-14-30)9-4-8-25-22-21-23(27-16-26-22)31-10-3-2-5-20(31)28-21/h6-7,15-16H,2-5,8-14H2,1H3,(H,25,26,27)
InChIKeyKYLLHVWFZFXFIC-UHFFFAOYSA-N
MW440.00 g/mol
LogP3.75
Rot. Bonds6

About N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine

N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (PubChem CID 20912647) has the molecular formula C23H30ClN7 and a molecular weight of 440.00 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
PubChem CID20912647
Molecular FormulaC23H30ClN7
Molecular Weight440.00 g/mol
Exact Mass439.23
IUPAC NameN-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
SMILESCc1ccc(Cl)cc1N1CCN(CCCNc2ncnc3c2nc2n3CCCC2)CC1
InChIInChI=1S/C23H30ClN7/c1-17-6-7-18(24)15-19(17)30-13-11-29(12-14-30)9-4-8-25-22-21-23(27-16-26-22)31-10-3-2-5-20(31)28-21/h6-7,15-16H,2-5,8-14H2,1H3,(H,25,26,27)
InChIKeyKYLLHVWFZFXFIC-UHFFFAOYSA-N
XLogP3.75
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.00
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cgp74514A
CID 2794188
Bms-279700
CID 9844320
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
6-(4-(4-(4-chlorophenyl)piperidin-4-yl)phenyl)-9H-purine
CID 16122633
N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
CID 44563262
Diphenyl purine derivative 1
CID 71714624
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
Lopac-C-3353
CID 5327151
2,4-Disubstituted Pyrimidine 2i
CID 5329422
Pyrazine-Pyridine Biheteroaryl 20
CID 5330362
Pyrazine-Pyridine Biheteroaryl 55
CID 5330383
Pyrazine-Pyridine Biheteroaryl 56
CID 5330390

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine (CID 20912647) is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The canonical SMILES for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is Cc1ccc(Cl)cc1N1CCN(CCCNc2ncnc3c2nc2n3CCCC2)CC1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
The InChIKey is KYLLHVWFZFXFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7/c1-17-6-7-18(24)15-19(17)30-13-11-29(12-14-30)9-4-8-25-22-21-23(27-16-26-22)31-10-3-2-5-20(31)28-21/h6-7,15-16H,2-5,8-14H2,1H3,(H,25,26,27).
What are the key properties of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine?
N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine has a molecular weight of 440.00 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine is sourced from PubChem (CID 20912647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).