3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol

C19H26ClN7O — CID 67002003

IUPAC3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(Cl)ccc2N)c2ncn(C)c2n1)C(C)(C)O
InChIInChI=1S/C19H26ClN7O/c1-5-14(19(2,3)28)24-18-25-16(15-17(26-18)27(4)10-23-15)22-9-11-8-12(20)6-7-13(11)21/h6-8,10,14,28H,5,9,21H2,1-4H3,(H2,22,24,25,26)
InChIKeyKFRRPKAWEJFCPL-UHFFFAOYSA-N
MW403.92 g/mol
LogP3.17
Rot. Bonds7

About 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol

3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol (PubChem CID 67002003) has the molecular formula C19H26ClN7O and a molecular weight of 403.92 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
PubChem CID67002003
Molecular FormulaC19H26ClN7O
Molecular Weight403.92 g/mol
Exact Mass403.19
IUPAC Name3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(Cl)ccc2N)c2ncn(C)c2n1)C(C)(C)O
InChIInChI=1S/C19H26ClN7O/c1-5-14(19(2,3)28)24-18-25-16(15-17(26-18)27(4)10-23-15)22-9-11-8-12(20)6-7-13(11)21/h6-8,10,14,28H,5,9,21H2,1-4H3,(H2,22,24,25,26)
InChIKeyKFRRPKAWEJFCPL-UHFFFAOYSA-N
XLogP3.17
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 53.17
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 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol (CID 67002003) is 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol is CCC(Nc1nc(NCc2cc(Cl)ccc2N)c2ncn(C)c2n1)C(C)(C)O.
What is the InChIKey of 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
The InChIKey is KFRRPKAWEJFCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O/c1-5-14(19(2,3)28)24-18-25-16(15-17(26-18)27(4)10-23-15)22-9-11-8-12(20)6-7-13(11)21/h6-8,10,14,28H,5,9,21H2,1-4H3,(H2,22,24,25,26).
What are the key properties of 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol?
3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol has a molecular weight of 403.92 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol is sourced from PubChem (CID 67002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).