2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide

C28H35FN4O — CID 59663567

IUPAC2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ncnc2c1CCN(Cc1ccc(F)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H35FN4O/c1-27(2,28-12-19-9-20(13-28)11-21(10-19)14-28)26(34)32-25-23-7-8-33(16-24(23)30-17-31-25)15-18-3-5-22(29)6-4-18/h3-6,17,19-21H,7-16H2,1-2H3,(H,30,31,32,34)
InChIKeyCLCCNIQDNUTMEK-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.36
Rot. Bonds5

About 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide

2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide (PubChem CID 59663567) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
PubChem CID59663567
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ncnc2c1CCN(Cc1ccc(F)cc1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H35FN4O/c1-27(2,28-12-19-9-20(13-28)11-21(10-19)14-28)26(34)32-25-23-7-8-33(16-24(23)30-17-31-25)15-18-3-5-22(29)6-4-18/h3-6,17,19-21H,7-16H2,1-2H3,(H,30,31,32,34)
InChIKeyCLCCNIQDNUTMEK-UHFFFAOYSA-N
XLogP5.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide (CID 59663567) is 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ncnc2c1CCN(Cc1ccc(F)cc1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is CLCCNIQDNUTMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-27(2,28-12-19-9-20(13-28)11-21(10-19)14-28)26(34)32-25-23-7-8-33(16-24(23)30-17-31-25)15-18-3-5-22(29)6-4-18/h3-6,17,19-21H,7-16H2,1-2H3,(H,30,31,32,34).
What are the key properties of 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide?
2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 462.61 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 59663567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).