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

C25H38N4O2 — CID 68540402

IUPAC1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H38N4O2/c1-15(2)16(3)24(31)29-5-4-20-21(13-29)27-14-28-23(20)26-12-22(30)25-9-17-6-18(10-25)8-19(7-17)11-25/h14-19,22,30H,4-13H2,1-3H3,(H,26,27,28)
InChIKeyDSIXGYRIMZJTJL-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.64
Rot. Bonds6

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

1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylbutan-1-one (PubChem CID 68540402) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 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]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylbutan-1-one
PubChem CID68540402
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H38N4O2/c1-15(2)16(3)24(31)29-5-4-20-21(13-29)27-14-28-23(20)26-12-22(30)25-9-17-6-18(10-25)8-19(7-17)11-25/h14-19,22,30H,4-13H2,1-3H3,(H,26,27,28)
InChIKeyDSIXGYRIMZJTJL-UHFFFAOYSA-N
XLogP3.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.64
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]-2,3-dimethylbutan-1-one with MolForge

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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]-2,3-dimethylbutan-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]-2,3-dimethylbutan-1-one (CID 68540402) is 1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylbutan-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]-2,3-dimethylbutan-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]-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)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]-2,3-dimethylbutan-1-one?
The InChIKey is DSIXGYRIMZJTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-15(2)16(3)24(31)29-5-4-20-21(13-29)27-14-28-23(20)26-12-22(30)25-9-17-6-18(10-25)8-19(7-17)11-25/h14-19,22,30H,4-13H2,1-3H3,(H,26,27,28).
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]-2,3-dimethylbutan-1-one?
1-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylbutan-1-one has a molecular weight of 426.61 g/mol, XLogP of 3.64, 6 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]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 68540402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).