2-[(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]acetamide

C33H44N6O — CID 71244771

IUPAC2-[(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]acetamide
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(-c3c(C)cccc3C)nc(N3C[C@H](C)N(CC(N)=O)C[C@H]3C)c2C1
InChIInChI=1S/C33H44N6O/c1-20(2)26-12-11-21(3)29(15-26)37-14-13-28-27(18-37)33(36-32(35-28)31-22(4)9-8-10-23(31)5)39-17-24(6)38(16-25(39)7)19-30(34)40/h8-12,15,20,24-25H,13-14,16-19H2,1-7H3,(H2,34,40)/t24-,25+/m0/s1
InChIKeyRXERXSOXXLKIKJ-LOSJGSFVSA-N
MW540.76 g/mol
LogP5.14
Rot. Bonds6

About 2-[(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]acetamide

2-[(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]acetamide (PubChem CID 71244771) has the molecular formula C33H44N6O and a molecular weight of 540.76 g/mol. Its IUPAC name is 2-[(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]acetamide.

Molecular Properties

Compound Name2-[(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]acetamide
PubChem CID71244771
Molecular FormulaC33H44N6O
Molecular Weight540.76 g/mol
Exact Mass540.36
IUPAC Name2-[(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]acetamide
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(-c3c(C)cccc3C)nc(N3C[C@H](C)N(CC(N)=O)C[C@H]3C)c2C1
InChIInChI=1S/C33H44N6O/c1-20(2)26-12-11-21(3)29(15-26)37-14-13-28-27(18-37)33(36-32(35-28)31-22(4)9-8-10-23(31)5)39-17-24(6)38(16-25(39)7)19-30(34)40/h8-12,15,20,24-25H,13-14,16-19H2,1-7H3,(H2,34,40)/t24-,25+/m0/s1
InChIKeyRXERXSOXXLKIKJ-LOSJGSFVSA-N
XLogP5.14
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]acetamide?
The IUPAC name of 2-[(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]acetamide (CID 71244771) is 2-[(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]acetamide.
What is the SMILES notation for 2-[(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]acetamide?
The canonical SMILES for 2-[(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]acetamide is Cc1ccc(C(C)C)cc1N1CCc2nc(-c3c(C)cccc3C)nc(N3C[C@H](C)N(CC(N)=O)C[C@H]3C)c2C1.
What is the InChIKey of 2-[(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]acetamide?
The InChIKey is RXERXSOXXLKIKJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C33H44N6O/c1-20(2)26-12-11-21(3)29(15-26)37-14-13-28-27(18-37)33(36-32(35-28)31-22(4)9-8-10-23(31)5)39-17-24(6)38(16-25(39)7)19-30(34)40/h8-12,15,20,24-25H,13-14,16-19H2,1-7H3,(H2,34,40)/t24-,25+/m0/s1.
What are the key properties of 2-[(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]acetamide?
2-[(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]acetamide has a molecular weight of 540.76 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]acetamide is sourced from PubChem (CID 71244771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).