methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate

C25H28N6O4 — CID 156538185

IUPACmethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C25H28N6O4/c1-15-14-31(23-21-20(29(3)25(33)28-23)11-8-18(12-26)27-21)16(2)13-30(15)22(24(32)35-5)17-6-9-19(34-4)10-7-17/h6-11,15-16,22H,13-14H2,1-5H3/t15-,16+,22?/m1/s1
InChIKeyYJFDBQXXUFEOQX-JWQBTQOVSA-N
MW476.54 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate

methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate (PubChem CID 156538185) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate
PubChem CID156538185
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Namemethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(c1ccc(OC)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C25H28N6O4/c1-15-14-31(23-21-20(29(3)25(33)28-23)11-8-18(12-26)27-21)16(2)13-30(15)22(24(32)35-5)17-6-9-19(34-4)10-7-17/h6-11,15-16,22H,13-14H2,1-5H3/t15-,16+,22?/m1/s1
InChIKeyYJFDBQXXUFEOQX-JWQBTQOVSA-N
XLogP2.02
TPSA113.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-2-(4-methoxyphenyl)acetic acid
CID 156555969
ethyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2-ethyl-5-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 156555546
4-[(2S,5R)-4-[(5-methoxy-2-pyridinyl)amino]-2,5-dimethylpiperidin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 171904336
4-[(2R,5S)-2,5-dimethylpiperidin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156527421
4-[2,5-diethyl-4-[1-(4-methoxyphenyl)propyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 160888972
methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(5-fluoro-2-pyridinyl)acetate
CID 156538411
4-[(5R)-4-[1-(4-cyclopropylphenyl)propyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645329
ethane;1-methyl-4-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156645206
4-[(2S)-5-ethyl-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]propyl]-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 168744495
4-[(2S,5R)-4-[2-(2-cyanoethylamino)-1-[4-(trifluoromethyl)phenyl]ethyl]-5-ethyl-2-methylpiperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156555700
ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 164918065
4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
CID 146466649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate (CID 156538185) is methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate is COC(=O)C(c1ccc(OC)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C.
What is the InChIKey of methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?
The InChIKey is YJFDBQXXUFEOQX-JWQBTQOVSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-15-14-31(23-21-20(29(3)25(33)28-23)11-8-18(12-26)27-21)16(2)13-30(15)22(24(32)35-5)17-6-9-19(34-4)10-7-17/h6-11,15-16,22H,13-14H2,1-5H3/t15-,16+,22?/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate?
methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate has a molecular weight of 476.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxopyrido[3,2-d]pyrimidin-4-yl)-2,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 156538185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).