methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C21H23F3N8O3 — CID 59137555

IUPACmethyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cnc(N)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N8O3/c1-10(29-20(33)34-2)8-28-19-26-6-5-13(30-19)16-15(31-18(32-16)11-3-4-11)12-7-14(17(25)27-9-12)35-21(22,23)24/h5-7,9-11H,3-4,8H2,1-2H3,(H2,25,27)(H,29,33)(H,31,32)(H,26,28,30)/t10-/m0/s1
InChIKeyXIKCJIHRQBXBTM-JTQLQIEISA-N
MW492.46 g/mol
LogP3.44
Rot. Bonds8

About methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 59137555) has the molecular formula C21H23F3N8O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID59137555
Molecular FormulaC21H23F3N8O3
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC Namemethyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cnc(N)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C21H23F3N8O3/c1-10(29-20(33)34-2)8-28-19-26-6-5-13(30-19)16-15(31-18(32-16)11-3-4-11)12-7-14(17(25)27-9-12)35-21(22,23)24/h5-7,9-11H,3-4,8H2,1-2H3,(H2,25,27)(H,29,33)(H,31,32)(H,26,28,30)/t10-/m0/s1
InChIKeyXIKCJIHRQBXBTM-JTQLQIEISA-N
XLogP3.44
TPSA152.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 164536645
4-Methoxybenzyl-[4-[2-piperidin-4-yl-5-(3-trifluoromethylphenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl]amine
CID 10529636
3-Cyclopropyl-6-fluoro-2-(5-methoxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 71535398
N-[4-[3-[5-(difluoromethoxy)pyridin-2-yl]-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]acetamide
CID 121411994
1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea
CID 167117085
1-[3-[7-(5-Methoxypyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68170095
US9593097, Example 290
CID 121409511
Axl-IN-15
CID 121409518
US9593097, Example 301
CID 121409523
US10544120, Example 323
CID 145743417
N-(3-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145971349
N-(5-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145972599

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 59137555) is methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cnc(N)c(OC(F)(F)F)c2)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is XIKCJIHRQBXBTM-JTQLQIEISA-N. The full InChI is InChI=1S/C21H23F3N8O3/c1-10(29-20(33)34-2)8-28-19-26-6-5-13(30-19)16-15(31-18(32-16)11-3-4-11)12-7-14(17(25)27-9-12)35-21(22,23)24/h5-7,9-11H,3-4,8H2,1-2H3,(H2,25,27)(H,29,33)(H,31,32)(H,26,28,30)/t10-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 492.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[4-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 59137555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).