4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol

C22H33N7O — CID 46927425

IUPAC4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCc1ccc(N)c(CNc2nc(NC(C)CC(C)(C)O)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C22H33N7O/c1-13(2)29-12-25-18-19(24-11-16-9-14(3)7-8-17(16)23)27-21(28-20(18)29)26-15(4)10-22(5,6)30/h7-9,12-13,15,30H,10-11,23H2,1-6H3,(H2,24,26,27,28)
InChIKeyPVEOEJFZFIPNAC-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.87
Rot. Bonds8

About 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol

4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol (PubChem CID 46927425) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
PubChem CID46927425
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCc1ccc(N)c(CNc2nc(NC(C)CC(C)(C)O)nc3c2ncn3C(C)C)c1
InChIInChI=1S/C22H33N7O/c1-13(2)29-12-25-18-19(24-11-16-9-14(3)7-8-17(16)23)27-21(28-20(18)29)26-15(4)10-22(5,6)30/h7-9,12-13,15,30H,10-11,23H2,1-6H3,(H2,24,26,27,28)
InChIKeyPVEOEJFZFIPNAC-UHFFFAOYSA-N
XLogP3.87
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
The IUPAC name of 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol (CID 46927425) is 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol.
What is the SMILES notation for 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
The canonical SMILES for 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol is Cc1ccc(N)c(CNc2nc(NC(C)CC(C)(C)O)nc3c2ncn3C(C)C)c1.
What is the InChIKey of 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
The InChIKey is PVEOEJFZFIPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-13(2)29-12-25-18-19(24-11-16-9-14(3)7-8-17(16)23)27-21(28-20(18)29)26-15(4)10-22(5,6)30/h7-9,12-13,15,30H,10-11,23H2,1-6H3,(H2,24,26,27,28).
What are the key properties of 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol?
4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol has a molecular weight of 411.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol is sourced from PubChem (CID 46927425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).