1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone

C23H29N5O3 — CID 92624909

IUPAC1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone
SMILESCNc1nc(C2CCN(C(C)=O)CC2)nc2c1CCN(C(=O)COc1ccccc1)C2
InChIInChI=1S/C23H29N5O3/c1-16(29)27-11-8-17(9-12-27)22-25-20-14-28(13-10-19(20)23(24-2)26-22)21(30)15-31-18-6-4-3-5-7-18/h3-7,17H,8-15H2,1-2H3,(H,24,25,26)
InChIKeyVEBCQDWZFJLNSO-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.21
Rot. Bonds5

About 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone

1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone (PubChem CID 92624909) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone
PubChem CID92624909
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone
SMILESCNc1nc(C2CCN(C(C)=O)CC2)nc2c1CCN(C(=O)COc1ccccc1)C2
InChIInChI=1S/C23H29N5O3/c1-16(29)27-11-8-17(9-12-27)22-25-20-14-28(13-10-19(20)23(24-2)26-22)21(30)15-31-18-6-4-3-5-7-18/h3-7,17H,8-15H2,1-2H3,(H,24,25,26)
InChIKeyVEBCQDWZFJLNSO-UHFFFAOYSA-N
XLogP2.21
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2-fluorophenoxy)ethanone
CID 92625542
1-[2-[(3S)-1-acetylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 92548920
1-[2-(1-acetylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 110241693
2-(3-methoxyphenyl)-1-[4-(methylamino)-2-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 92624926
1-[4-[4-(methylamino)-7-[(2R)-oxolane-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92625454
1-[4-(methylamino)-2-[(3R)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 124964878
1-[3-[4-(methylamino)-7-(pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110265726
1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(4-fluorophenyl)propan-1-one
CID 92623088
1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 92625056
1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 127251951
1-[2-(1-acetylpiperidin-3-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-indol-3-yl)ethanone
CID 110265745
1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110248761

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone (CID 92624909) is 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone is CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CCN(C(=O)COc1ccccc1)C2.
What is the InChIKey of 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone?
The InChIKey is VEBCQDWZFJLNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16(29)27-11-8-17(9-12-27)22-25-20-14-28(13-10-19(20)23(24-2)26-22)21(30)15-31-18-6-4-3-5-7-18/h3-7,17H,8-15H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone?
1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone has a molecular weight of 423.52 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-acetylpiperidin-4-yl)-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenoxyethanone is sourced from PubChem (CID 92624909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).