2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol

C18H24ClN7O — CID 67002572

IUPAC2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(NCc2cccc(Cl)c2N)c2ncn(C)c2n1
InChIInChI=1S/C18H24ClN7O/c1-10(2)13(8-27)23-18-24-16(15-17(25-18)26(3)9-22-15)21-7-11-5-4-6-12(19)14(11)20/h4-6,9-10,13,27H,7-8,20H2,1-3H3,(H2,21,23,24,25)
InChIKeyRKUODELGQOZXRU-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.64
Rot. Bonds7

About 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol

2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 67002572) has the molecular formula C18H24ClN7O and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID67002572
Molecular FormulaC18H24ClN7O
Molecular Weight389.89 g/mol
Exact Mass389.17
IUPAC Name2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(NCc2cccc(Cl)c2N)c2ncn(C)c2n1
InChIInChI=1S/C18H24ClN7O/c1-10(2)13(8-27)23-18-24-16(15-17(25-18)26(3)9-22-15)21-7-11-5-4-6-12(19)14(11)20/h4-6,9-10,13,27H,7-8,20H2,1-3H3,(H2,21,23,24,25)
InChIKeyRKUODELGQOZXRU-UHFFFAOYSA-N
XLogP2.64
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.64
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 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol (CID 67002572) is 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(NCc2cccc(Cl)c2N)c2ncn(C)c2n1.
What is the InChIKey of 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is RKUODELGQOZXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O/c1-10(2)13(8-27)23-18-24-16(15-17(25-18)26(3)9-22-15)21-7-11-5-4-6-12(19)14(11)20/h4-6,9-10,13,27H,7-8,20H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol?
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 389.89 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 67002572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).