(2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide

C23H30F2N8O2 — CID 118892235

IUPAC(2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide
SMILESC[C@H](Nc1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1)C(=O)N(C)CCCN
InChIInChI=1S/C23H30F2N8O2/c1-15(22(34)31(2)9-5-8-26)27-23-29-18(32-10-12-35-13-11-32)14-19(30-23)33-17-7-4-3-6-16(17)28-21(33)20(24)25/h3-4,6-7,14-15,20H,5,8-13,26H2,1-2H3,(H,27,29,30)/t15-/m0/s1
InChIKeyQRHVLQJWBFPHRR-HNNXBMFYSA-N
MW488.54 g/mol
LogP2.20
Rot. Bonds9

About (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide

(2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide (PubChem CID 118892235) has the molecular formula C23H30F2N8O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide
PubChem CID118892235
Molecular FormulaC23H30F2N8O2
Molecular Weight488.54 g/mol
Exact Mass488.25
IUPAC Name(2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide
SMILESC[C@H](Nc1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1)C(=O)N(C)CCCN
InChIInChI=1S/C23H30F2N8O2/c1-15(22(34)31(2)9-5-8-26)27-23-29-18(32-10-12-35-13-11-32)14-19(30-23)33-17-7-4-3-6-16(17)28-21(33)20(24)25/h3-4,6-7,14-15,20H,5,8-13,26H2,1-2H3,(H,27,29,30)/t15-/m0/s1
InChIKeyQRHVLQJWBFPHRR-HNNXBMFYSA-N
XLogP2.20
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(2-aminocyclohexyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-(2-methoxyethyl)propanamide
CID 118892232
(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
1-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]azetidin-1-yl]-2-(methylamino)ethanone
CID 162544074
2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 25057978
(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
2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]ethanamine
CID 24766041
3-[[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]-(2-fluoropropyl)amino]propanal
CID 153225514
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[2-fluoroethyl(2-methoxyethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
CID 88569335
butyl N-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxyphenyl]methyl]carbamate
CID 118892251
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxycyclohexyl]-3-(dimethylamino)propan-2-one
CID 148958877
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
(E)-3-[but-2-ynyl-[4-[[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]cyclohexyl]amino]-2-methylprop-1-en-1-ol
CID 70863800

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide (CID 118892235) is (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide is C[C@H](Nc1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1)C(=O)N(C)CCCN.
What is the InChIKey of (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide?
The InChIKey is QRHVLQJWBFPHRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30F2N8O2/c1-15(22(34)31(2)9-5-8-26)27-23-29-18(32-10-12-35-13-11-32)14-19(30-23)33-17-7-4-3-6-16(17)28-21(33)20(24)25/h3-4,6-7,14-15,20H,5,8-13,26H2,1-2H3,(H,27,29,30)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide?
(2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide has a molecular weight of 488.54 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-aminopropyl)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]amino]-N-methylpropanamide is sourced from PubChem (CID 118892235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).