1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol

C26H32Cl2N4O — CID 59160447

IUPAC1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1ncnc2c1CCN(Cc1ccc(Cl)cc1Cl)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32Cl2N4O/c27-20-2-1-19(22(28)8-20)13-32-4-3-21-23(14-32)30-15-31-25(21)29-12-24(33)26-9-16-5-17(10-26)7-18(6-16)11-26/h1-2,8,15-18,24,33H,3-7,9-14H2,(H,29,30,31)
InChIKeyODSRETLOSASIEM-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.33
Rot. Bonds6

About 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol

1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 59160447) has the molecular formula C26H32Cl2N4O and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID59160447
Molecular FormulaC26H32Cl2N4O
Molecular Weight487.48 g/mol
Exact Mass486.20
IUPAC Name1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1ncnc2c1CCN(Cc1ccc(Cl)cc1Cl)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32Cl2N4O/c27-20-2-1-19(22(28)8-20)13-32-4-3-21-23(14-32)30-15-31-25(21)29-12-24(33)26-9-16-5-17(10-26)7-18(6-16)11-26/h1-2,8,15-18,24,33H,3-7,9-14H2,(H,29,30,31)
InChIKeyODSRETLOSASIEM-UHFFFAOYSA-N
XLogP5.33
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 59160338
1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 59160049
1-(1-adamantyl)-2-[(7-butyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 59160436
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylbutan-1-one
CID 68540402
tert-butyl 4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59160318
4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
CID 59160040
[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-quinolin-2-ylmethanone
CID 59160142
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 59160529
N-(1-adamantylmethyl)-7-[(5-bromo-2-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 59160329
N-[7-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663614
[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 59160096
[4-[[2-hydroxy-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
CID 143422483

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 59160447) is 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol is OC(CNc1ncnc2c1CCN(Cc1ccc(Cl)cc1Cl)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is ODSRETLOSASIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O/c27-20-2-1-19(22(28)8-20)13-32-4-3-21-23(14-32)30-15-31-25(21)29-12-24(33)26-9-16-5-17(10-26)7-18(6-16)11-26/h1-2,8,15-18,24,33H,3-7,9-14H2,(H,29,30,31).
What are the key properties of 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 487.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[[7-[(2,4-dichlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 59160447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).