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

C21H23Cl2N5O — CID 6538960

IUPAC1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H23Cl2N5O/c1-5-21(4,29)9-8-17-26-19(18-20(27-17)28(12-25-18)13(2)3)24-11-14-6-7-15(22)16(23)10-14/h6-7,10,12-13,29H,5,11H2,1-4H3,(H,24,26,27)
InChIKeyPPWQAOVOMPHJDZ-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.84
Rot. Bonds5

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

1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538960) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538960
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H23Cl2N5O/c1-5-21(4,29)9-8-17-26-19(18-20(27-17)28(12-25-18)13(2)3)24-11-14-6-7-15(22)16(23)10-14/h6-7,10,12-13,29H,5,11H2,1-4H3,(H,24,26,27)
InChIKeyPPWQAOVOMPHJDZ-UHFFFAOYSA-N
XLogP4.84
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.84
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-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538960) is 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is PPWQAOVOMPHJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-5-21(4,29)9-8-17-26-19(18-20(27-17)28(12-25-18)13(2)3)24-11-14-6-7-15(22)16(23)10-14/h6-7,10,12-13,29H,5,11H2,1-4H3,(H,24,26,27).
What are the key properties of 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 432.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,4-dichlorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).