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

C28H38N4O — CID 59160049

IUPAC1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(CN2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1C
InChIInChI=1S/C28H38N4O/c1-18-3-4-20(7-19(18)2)15-32-6-5-24-25(16-32)30-17-31-27(24)29-14-26(33)28-11-21-8-22(12-28)10-23(9-21)13-28/h3-4,7,17,21-23,26,33H,5-6,8-16H2,1-2H3,(H,29,30,31)
InChIKeyUXGOMIGJPIEPFT-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.64
Rot. Bonds6

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

1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 59160049) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID59160049
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1ccc(CN2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1C
InChIInChI=1S/C28H38N4O/c1-18-3-4-20(7-19(18)2)15-32-6-5-24-25(16-32)30-17-31-27(24)29-14-26(33)28-11-21-8-22(12-28)10-23(9-21)13-28/h3-4,7,17,21-23,26,33H,5-6,8-16H2,1-2H3,(H,29,30,31)
InChIKeyUXGOMIGJPIEPFT-UHFFFAOYSA-N
XLogP4.64
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 59160049) is 1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol is Cc1ccc(CN2CCc3c(ncnc3NCC(O)C34CC5CC(CC(C5)C3)C4)C2)cc1C.
What is the InChIKey of 1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is UXGOMIGJPIEPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O/c1-18-3-4-20(7-19(18)2)15-32-6-5-24-25(16-32)30-17-31-27(24)29-14-26(33)28-11-21-8-22(12-28)10-23(9-21)13-28/h3-4,7,17,21-23,26,33H,5-6,8-16H2,1-2H3,(H,29,30,31).
What are the key properties of 1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
1-(1-adamantyl)-2-[[7-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 446.64 g/mol, XLogP of 4.64, 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-[(3,4-dimethylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 59160049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).