4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C53H62F6N20O4S2 — CID 155688459

IUPAC4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cn(C)cn5)C[C@H]4CC(C)NCc4ccc(-n5cc(-c6nc(N[C@H]7CCN(S(=O)(=O)c8cn(C)cn8)C[C@H]7C)ncc6C(F)(F)F)cn5)c(C)n4)ncc3C(F)(F)F)cn2)c(C)n1
InChIInChI=1S/C53H62F6N20O4S2/c1-31-23-76(84(80,81)46-27-74(6)29-64-46)14-12-42(31)70-50-62-21-40(52(54,55)56)48(72-50)36-17-67-79(25-36)45-11-9-39(69-34(45)4)20-61-32(2)16-35-24-77(85(82,83)47-28-75(7)30-65-47)15-13-43(35)71-51-63-22-41(53(57,58)59)49(73-51)37-18-66-78(26-37)44-10-8-38(19-60-5)68-33(44)3/h8-11,17-18,21-22,25-32,35,42-43,60-61H,12-16,19-20,23-24H2,1-7H3,(H,62,70,72)(H,63,71,73)/t31-,32?,35-,42+,43+/m1/s1
InChIKeyWWMOEPGDKGLZEC-CWKXERNOSA-N
MW1221.34 g/mol
LogP6.17
Rot. Bonds19

About 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688459) has the molecular formula C53H62F6N20O4S2 and a molecular weight of 1221.34 g/mol. Its IUPAC name is 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688459
Molecular FormulaC53H62F6N20O4S2
Molecular Weight1221.34 g/mol
Exact Mass1220.46
IUPAC Name4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cn(C)cn5)C[C@H]4CC(C)NCc4ccc(-n5cc(-c6nc(N[C@H]7CCN(S(=O)(=O)c8cn(C)cn8)C[C@H]7C)ncc6C(F)(F)F)cn5)c(C)n4)ncc3C(F)(F)F)cn2)c(C)n1
InChIInChI=1S/C53H62F6N20O4S2/c1-31-23-76(84(80,81)46-27-74(6)29-64-46)14-12-42(31)70-50-62-21-40(52(54,55)56)48(72-50)36-17-67-79(25-36)45-11-9-39(69-34(45)4)20-61-32(2)16-35-24-77(85(82,83)47-28-75(7)30-65-47)15-13-43(35)71-51-63-22-41(53(57,58)59)49(73-51)37-18-66-78(26-37)44-10-8-38(19-60-5)68-33(44)3/h8-11,17-18,21-22,25-32,35,42-43,60-61H,12-16,19-20,23-24H2,1-7H3,(H,62,70,72)(H,63,71,73)/t31-,32?,35-,42+,43+/m1/s1
InChIKeyWWMOEPGDKGLZEC-CWKXERNOSA-N
XLogP6.17
TPSA271.50 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.34
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

US11472791, Example 25
CID 155688443
US11472791, Example 276
CID 155688451
US11472791, Example 235
CID 155688458
US11472791, Example 102
CID 155688478
US11472791, Example 254
CID 155688508
US11472791, Example 269
CID 155688541
US11472791, Example 253
CID 155688546
US11472791, Example 275
CID 155688555
US11472791, Example 105
CID 155688571
US11472791, Example 252
CID 155688576
US11472791, Example 100
CID 155688585
US11472791, Example 103
CID 155688596

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688459) is 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CNCc1ccc(-n2cc(-c3nc(N[C@H]4CCN(S(=O)(=O)c5cn(C)cn5)C[C@H]4CC(C)NCc4ccc(-n5cc(-c6nc(N[C@H]7CCN(S(=O)(=O)c8cn(C)cn8)C[C@H]7C)ncc6C(F)(F)F)cn5)c(C)n4)ncc3C(F)(F)F)cn2)c(C)n1.
What is the InChIKey of 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WWMOEPGDKGLZEC-CWKXERNOSA-N. The full InChI is InChI=1S/C53H62F6N20O4S2/c1-31-23-76(84(80,81)46-27-74(6)29-64-46)14-12-42(31)70-50-62-21-40(52(54,55)56)48(72-50)36-17-67-79(25-36)45-11-9-39(69-34(45)4)20-61-32(2)16-35-24-77(85(82,83)47-28-75(7)30-65-47)15-13-43(35)71-51-63-22-41(53(57,58)59)49(73-51)37-18-66-78(26-37)44-10-8-38(19-60-5)68-33(44)3/h8-11,17-18,21-22,25-32,35,42-43,60-61H,12-16,19-20,23-24H2,1-7H3,(H,62,70,72)(H,63,71,73)/t31-,32?,35-,42+,43+/m1/s1.
What are the key properties of 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1221.34 g/mol, XLogP of 6.17, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methyl-6-[[1-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[[4-[1-[2-methyl-6-(methylaminomethyl)-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]propan-2-ylamino]methyl]-3-pyridinyl]pyrazol-4-yl]-N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).