1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

C24H29N7O — CID 118590041

IUPAC1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCCCC(O)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-4-7-20(32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-14-17-9-11-18(12-10-17)19-8-5-6-13-25-19/h5-6,8-13,15-16,20,32H,4,7,14H2,1-3H3,(H2,26,28,29,30)
InChIKeyIQBNPNUWFLQZRD-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.61
Rot. Bonds9

About 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol

1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (PubChem CID 118590041) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
PubChem CID118590041
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
SMILESCCCC(O)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H29N7O/c1-4-7-20(32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-14-17-9-11-18(12-10-17)19-8-5-6-13-25-19/h5-6,8-13,15-16,20,32H,4,7,14H2,1-3H3,(H2,26,28,29,30)
InChIKeyIQBNPNUWFLQZRD-UHFFFAOYSA-N
XLogP4.61
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The IUPAC name of 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol (CID 118590041) is 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is CCCC(O)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
The InChIKey is IQBNPNUWFLQZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-4-7-20(32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-14-17-9-11-18(12-10-17)19-8-5-6-13-25-19/h5-6,8-13,15-16,20,32H,4,7,14H2,1-3H3,(H2,26,28,29,30).
What are the key properties of 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol?
1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol has a molecular weight of 431.54 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 118590041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).