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

C23H30N6O — CID 6538964

IUPAC1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(N(C)C)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H30N6O/c1-7-23(4,30)13-12-19-26-21(20-22(27-19)29(15-25-20)16(2)3)24-14-17-8-10-18(11-9-17)28(5)6/h8-11,15-16,30H,7,14H2,1-6H3,(H,24,26,27)
InChIKeyMMMWNHFJRBVQKN-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.60
Rot. Bonds6

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

1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538964) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538964
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(N(C)C)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H30N6O/c1-7-23(4,30)13-12-19-26-21(20-22(27-19)29(15-25-20)16(2)3)24-14-17-8-10-18(11-9-17)28(5)6/h8-11,15-16,30H,7,14H2,1-6H3,(H,24,26,27)
InChIKeyMMMWNHFJRBVQKN-UHFFFAOYSA-N
XLogP3.60
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538964) is 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(NCc2ccc(N(C)C)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is MMMWNHFJRBVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-7-23(4,30)13-12-19-26-21(20-22(27-19)29(15-25-20)16(2)3)24-14-17-8-10-18(11-9-17)28(5)6/h8-11,15-16,30H,7,14H2,1-6H3,(H,24,26,27).
What are the key properties of 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 406.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(dimethylamino)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).