(2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide

C28H33F2N7O2 — CID 162563010

IUPAC(2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide
SMILESC[C@H](Nc1nc(N2CCOCC2)cc(N2C(C(F)F)=NC3C=CC=CC32)n1)C(=O)N(C)CCc1ccccc1
InChIInChI=1S/C28H33F2N7O2/c1-19(27(38)35(2)13-12-20-8-4-3-5-9-20)31-28-33-23(36-14-16-39-17-15-36)18-24(34-28)37-22-11-7-6-10-21(22)32-26(37)25(29)30/h3-11,18-19,21-22,25H,12-17H2,1-2H3,(H,31,33,34)/t19-,21?,22?/m0/s1
InChIKeyUARDKGJOYWKTHT-KPQWGBOZSA-N
MW537.62 g/mol
LogP3.16
Rot. Bonds9

About (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide

(2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide (PubChem CID 162563010) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide
PubChem CID162563010
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name(2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide
SMILESC[C@H](Nc1nc(N2CCOCC2)cc(N2C(C(F)F)=NC3C=CC=CC32)n1)C(=O)N(C)CCc1ccccc1
InChIInChI=1S/C28H33F2N7O2/c1-19(27(38)35(2)13-12-20-8-4-3-5-9-20)31-28-33-23(36-14-16-39-17-15-36)18-24(34-28)37-22-11-7-6-10-21(22)32-26(37)25(29)30/h3-11,18-19,21-22,25H,12-17H2,1-2H3,(H,31,33,34)/t19-,21?,22?/m0/s1
InChIKeyUARDKGJOYWKTHT-KPQWGBOZSA-N
XLogP3.16
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide 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

(2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide
CID 118892235
(2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide
CID 118892232
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-phenylpropanamide
CID 121075251
(2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 118892277
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-(2-phenylethyl)urea
CID 118398302
1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone
CID 162544074
2-[methyl(2-phenylethyl)amino]-6-morpholin-4-yl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-4-carboxamide
CID 162645165
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785520
4-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-2-amine
CID 112886384
2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-N,N-dimethylpropanamide
CID 80781706
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 133197486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide (CID 162563010) is (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide is C[C@H](Nc1nc(N2CCOCC2)cc(N2C(C(F)F)=NC3C=CC=CC32)n1)C(=O)N(C)CCc1ccccc1.
What is the InChIKey of (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide?
The InChIKey is UARDKGJOYWKTHT-KPQWGBOZSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-19(27(38)35(2)13-12-20-8-4-3-5-9-20)31-28-33-23(36-14-16-39-17-15-36)18-24(34-28)37-22-11-7-6-10-21(22)32-26(37)25(29)30/h3-11,18-19,21-22,25H,12-17H2,1-2H3,(H,31,33,34)/t19-,21?,22?/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide?
(2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide has a molecular weight of 537.62 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(difluoromethyl)-3a,7a-dihydrobenzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 162563010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).