1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

C33H43N5O — CID 71244797

About 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone

1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 71244797) has the molecular formula C33H43N5O and a molecular weight of 525.74 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 71244797
• Molecular Formula: C33H43N5O
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.35
• IUPAC Name: 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@@H](C)N(c2nc(-c3c(C)cccc3C)nc3c2CN(c2cc(C(C)C)ccc2C)CC3)C[C@@H]1C
• InChI: InChI=1S/C33H43N5O/c1-20(2)27-13-12-21(3)30(16-27)36-15-14-29-28(19-36)33(38-18-24(6)37(26(8)39)17-25(38)7)35-32(34-29)31-22(4)10-9-11-23(31)5/h9-13,16,20,24-25H,14-15,17-19H2,1-8H3/t24-,25+/m0/s1
• InChIKey: UHJCVVGGMVJSRT-LOSJGSFVSA-N
• XLogP: 6.20
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 71244797) is 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is CC(=O)N1C[C@@H](C)N(c2nc(-c3c(C)cccc3C)nc3c2CN(c2cc(C(C)C)ccc2C)CC3)C[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is UHJCVVGGMVJSRT-LOSJGSFVSA-N. The full InChI is InChI=1S/C33H43N5O/c1-20(2)27-13-12-21(3)30(16-27)36-15-14-29-28(19-36)33(38-18-24(6)37(26(8)39)17-25(38)7)35-32(34-29)31-22(4)10-9-11-23(31)5/h9-13,16,20,24-25H,14-15,17-19H2,1-8H3/t24-,25+/m0/s1.

What are the key properties of 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone?

1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 525.74 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-4-[2-(2,6-dimethylphenyl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71244797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).