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

C28H31F3N8O — CID 156555700

IUPAC4-[(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
SMILESCC[C@@H]1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(CNCCC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N8O/c1-4-22-17-38(26-25-23(37(3)27(40)36-26)11-10-21(14-33)35-25)18(2)16-39(22)24(15-34-13-5-12-32)19-6-8-20(9-7-19)28(29,30)31/h6-11,18,22,24,34H,4-5,13,15-17H2,1-3H3/t18-,22+,24?/m0/s1
InChIKeyAUJQFAWOHDINBW-OAFZIFGRSA-N
MW552.61 g/mol
LogP3.75
Rot. Bonds8

About 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

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 (PubChem CID 156555700) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID156555700
Molecular FormulaC28H31F3N8O
Molecular Weight552.61 g/mol
Exact Mass552.26
IUPAC Name4-[(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
SMILESCC[C@@H]1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(CNCCC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N8O/c1-4-22-17-38(26-25-23(37(3)27(40)36-26)11-10-21(14-33)35-25)18(2)16-39(22)24(15-34-13-5-12-32)19-6-8-20(9-7-19)28(29,30)31/h6-11,18,22,24,34H,4-5,13,15-17H2,1-3H3/t18-,22+,24?/m0/s1
InChIKeyAUJQFAWOHDINBW-OAFZIFGRSA-N
XLogP3.75
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 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

(8R)-N-(4-cyanophenyl)-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 57625473
2-[[7-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 68305755
1-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 70887095
4-[[4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 118159118
6-(3,4-Difluorophenyl)-4-[(2,6-dimethyl-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421298
4-[(2,6-Dimethyl-3-pyridinyl)imino]-1-ethyl-6-(4-fluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421536
4-[(2,6-Dimethyl-3-pyridinyl)imino]-6-(4-fluorophenyl)-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421691
6-(3,5-Difluorophenyl)-4-[(2,6-dimethyl-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421740
3-[4-(methylamino)-2-oxo-7-(trifluoro-methyl)pyrido[2,3-d]pyrimidin-1(2H)-yl)benzonitrile
CID 153608549
US11584747, Example 40
CID 156114287
US11584747, Example 134
CID 156114288
US11584747, Example 118
CID 156114290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(CNCCC#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is AUJQFAWOHDINBW-OAFZIFGRSA-N. The full InChI is InChI=1S/C28H31F3N8O/c1-4-22-17-38(26-25-23(37(3)27(40)36-26)11-10-21(14-33)35-25)18(2)16-39(22)24(15-34-13-5-12-32)19-6-8-20(9-7-19)28(29,30)31/h6-11,18,22,24,34H,4-5,13,15-17H2,1-3H3/t18-,22+,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 552.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156555700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).