1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

C21H24ClN5O — CID 6538961

IUPAC1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H24ClN5O/c1-5-21(4,28)11-10-17-25-19(23-12-15-6-8-16(22)9-7-15)18-20(26-17)27(13-24-18)14(2)3/h6-9,13-14,28H,5,12H2,1-4H3,(H,23,25,26)
InChIKeyIGQSMAAWNDBZSW-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.19
Rot. Bonds5

About 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538961) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538961
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H24ClN5O/c1-5-21(4,28)11-10-17-25-19(23-12-15-6-8-16(22)9-7-15)18-20(26-17)27(13-24-18)14(2)3/h6-9,13-14,28H,5,12H2,1-4H3,(H,23,25,26)
InChIKeyIGQSMAAWNDBZSW-UHFFFAOYSA-N
XLogP4.19
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538961) is 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is IGQSMAAWNDBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-5-21(4,28)11-10-17-25-19(23-12-15-6-8-16(22)9-7-15)18-20(26-17)27(13-24-18)14(2)3/h6-9,13-14,28H,5,12H2,1-4H3,(H,23,25,26).
What are the key properties of 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 397.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).