[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C22H26F3N7O2 — CID 70826382

IUPAC[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCC2=NCC(C)N2)n1
InChIInChI=1S/C22H26F3N7O2/c1-13-10-26-18(29-13)12-27-19-15(22(23,24)25)11-28-21(31-19)30-16-6-5-14(9-17(16)34-2)20(33)32-7-3-4-8-32/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,26,29)(H2,27,28,30,31)
InChIKeyDVLLQPMTRIVOBT-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.29
Rot. Bonds7

About [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 70826382) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID70826382
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC Name[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCC2=NCC(C)N2)n1
InChIInChI=1S/C22H26F3N7O2/c1-13-10-26-18(29-13)12-27-19-15(22(23,24)25)11-28-21(31-19)30-16-6-5-14(9-17(16)34-2)20(33)32-7-3-4-8-32/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,26,29)(H2,27,28,30,31)
InChIKeyDVLLQPMTRIVOBT-UHFFFAOYSA-N
XLogP3.29
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone 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

[3-methoxy-4-[[4-(1H-pyrazol-5-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59606398
1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335082
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291243
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 71581814
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993213
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
7-[[2-[4-(diethoxyphosphanylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(pyrrolidine-1-carbonyl)-3H-isoindol-1-one
CID 91391885
N-[2-[[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-5-methylphenyl]-N-methylmethanesulfonamide
CID 46206682
N-[(3R)-1-ethylpiperidin-3-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 143993220

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 70826382) is [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCC2=NCC(C)N2)n1.
What is the InChIKey of [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DVLLQPMTRIVOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-13-10-26-18(29-13)12-27-19-15(22(23,24)25)11-28-21(31-19)30-16-6-5-14(9-17(16)34-2)20(33)32-7-3-4-8-32/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,26,29)(H2,27,28,30,31).
What are the key properties of [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 477.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-[(5-methyl-4,5-dihydro-1H-imidazol-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 70826382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).