1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one

C28H36N4O2 — CID 59160075

IUPAC1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C28H36N4O2/c33-25(28-13-20-10-21(14-28)12-22(11-20)15-28)16-29-27-23-8-9-32(17-24(23)30-18-31-27)26(34)7-6-19-4-2-1-3-5-19/h1-5,18,20-22,25,33H,6-17H2,(H,29,30,31)
InChIKeySOUWLOCMPSIJEM-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.98
Rot. Bonds7

About 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one

1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one (PubChem CID 59160075) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one
PubChem CID59160075
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C28H36N4O2/c33-25(28-13-20-10-21(14-28)12-22(11-20)15-28)16-29-27-23-8-9-32(17-24(23)30-18-31-27)26(34)7-6-19-4-2-1-3-5-19/h1-5,18,20-22,25,33H,6-17H2,(H,29,30,31)
InChIKeySOUWLOCMPSIJEM-UHFFFAOYSA-N
XLogP3.98
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one 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 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one (CID 59160075) is 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one?
The InChIKey is SOUWLOCMPSIJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c33-25(28-13-20-10-21(14-28)12-22(11-20)15-28)16-29-27-23-8-9-32(17-24(23)30-18-31-27)26(34)7-6-19-4-2-1-3-5-19/h1-5,18,20-22,25,33H,6-17H2,(H,29,30,31).
What are the key properties of 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one?
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one has a molecular weight of 460.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 59160075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).