3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol

C25H32N4O — CID 59160101

IUPAC3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(CNc1ncnc4c1CCN(Cc1ccccc1)C4)(C3)C2
InChIInChI=1S/C25H32N4O/c30-25-11-19-8-20(12-25)10-24(9-19,15-25)16-26-23-21-6-7-29(14-22(21)27-17-28-23)13-18-4-2-1-3-5-18/h1-5,17,19-20,30H,6-16H2,(H,26,27,28)
InChIKeyGNEGLAUZQMHGMJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.78
Rot. Bonds5

About 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol

3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol (PubChem CID 59160101) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol
PubChem CID59160101
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(CNc1ncnc4c1CCN(Cc1ccccc1)C4)(C3)C2
InChIInChI=1S/C25H32N4O/c30-25-11-19-8-20(12-25)10-24(9-19,15-25)16-26-23-21-6-7-29(14-22(21)27-17-28-23)13-18-4-2-1-3-5-18/h1-5,17,19-20,30H,6-16H2,(H,26,27,28)
InChIKeyGNEGLAUZQMHGMJ-UHFFFAOYSA-N
XLogP3.78
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol?
The IUPAC name of 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol (CID 59160101) is 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol.
What is the SMILES notation for 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol?
The canonical SMILES for 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol is OC12CC3CC(C1)CC(CNc1ncnc4c1CCN(Cc1ccccc1)C4)(C3)C2.
What is the InChIKey of 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol?
The InChIKey is GNEGLAUZQMHGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c30-25-11-19-8-20(12-25)10-24(9-19,15-25)16-26-23-21-6-7-29(14-22(21)27-17-28-23)13-18-4-2-1-3-5-18/h1-5,17,19-20,30H,6-16H2,(H,26,27,28).
What are the key properties of 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol?
3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol has a molecular weight of 404.56 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]methyl]adamantan-1-ol is sourced from PubChem (CID 59160101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).