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

C20H21Cl2N5O — CID 6538968

IUPAC1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H21Cl2N5O/c1-5-20(4,28)9-8-16-25-18(24-13-6-7-14(21)15(22)10-13)17-19(26-16)27(11-23-17)12(2)3/h6-7,10-12,28H,5H2,1-4H3,(H,24,25,26)
InChIKeyFSARIOOLDAHDFL-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.97
Rot. Bonds4

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

1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538968) has the molecular formula C20H21Cl2N5O and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538968
Molecular FormulaC20H21Cl2N5O
Molecular Weight418.33 g/mol
Exact Mass417.11
IUPAC Name1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H21Cl2N5O/c1-5-20(4,28)9-8-16-25-18(24-13-6-7-14(21)15(22)10-13)17-19(26-16)27(11-23-17)12(2)3/h6-7,10-12,28H,5H2,1-4H3,(H,24,25,26)
InChIKeyFSARIOOLDAHDFL-UHFFFAOYSA-N
XLogP4.97
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.97
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-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538968) is 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(Nc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is FSARIOOLDAHDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O/c1-5-20(4,28)9-8-16-25-18(24-13-6-7-14(21)15(22)10-13)17-19(26-16)27(11-23-17)12(2)3/h6-7,10-12,28H,5H2,1-4H3,(H,24,25,26).
What are the key properties of 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 418.33 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dichloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).