3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol

C22H30N6O — CID 139996411

IUPAC3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol
SMILESCc1nc(NCCCO)nc2c1nc(-c1ccccc1)n2CCC1CCNCC1
InChIInChI=1S/C22H30N6O/c1-16-19-21(27-22(25-16)24-11-5-15-29)28(14-10-17-8-12-23-13-9-17)20(26-19)18-6-3-2-4-7-18/h2-4,6-7,17,23,29H,5,8-15H2,1H3,(H,24,25,27)
InChIKeyPFDILNPPZDNFED-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.99
Rot. Bonds8

About 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol

3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol (PubChem CID 139996411) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol
PubChem CID139996411
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol
SMILESCc1nc(NCCCO)nc2c1nc(-c1ccccc1)n2CCC1CCNCC1
InChIInChI=1S/C22H30N6O/c1-16-19-21(27-22(25-16)24-11-5-15-29)28(14-10-17-8-12-23-13-9-17)20(26-19)18-6-3-2-4-7-18/h2-4,6-7,17,23,29H,5,8-15H2,1H3,(H,24,25,27)
InChIKeyPFDILNPPZDNFED-UHFFFAOYSA-N
XLogP2.99
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol (CID 139996411) is 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol is Cc1nc(NCCCO)nc2c1nc(-c1ccccc1)n2CCC1CCNCC1.
What is the InChIKey of 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol?
The InChIKey is PFDILNPPZDNFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-16-19-21(27-22(25-16)24-11-5-15-29)28(14-10-17-8-12-23-13-9-17)20(26-19)18-6-3-2-4-7-18/h2-4,6-7,17,23,29H,5,8-15H2,1H3,(H,24,25,27).
What are the key properties of 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol?
3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol has a molecular weight of 394.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-8-phenyl-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 139996411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).