1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea

C62H66F6N16O4 — CID 158432272

IUPAC1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)cc2C)n1.CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)cc2C)n1
InChIInChI=1S/2C31H33F3N8O2/c2*1-19-16-21(8-10-27(19)44-28-23(6-5-13-36-28)24-11-14-37-29(35-2)39-24)38-30(43)40-25-17-20(31(32,33)34)7-9-26(25)42(4)22-12-15-41(3)18-22/h2*5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,35,37,39)(H2,38,40,43)/t2*22-/m10/s1
InChIKeyHBULJUXCAQBFPF-IKXJNKEISA-N
MW1213.31 g/mol
LogP12.97
Rot. Bonds16

About 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea

1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea (PubChem CID 158432272) has the molecular formula C62H66F6N16O4 and a molecular weight of 1213.31 g/mol. Its IUPAC name is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
PubChem CID158432272
Molecular FormulaC62H66F6N16O4
Molecular Weight1213.31 g/mol
Exact Mass1212.54
IUPAC Name1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)cc2C)n1.CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)cc2C)n1
InChIInChI=1S/2C31H33F3N8O2/c2*1-19-16-21(8-10-27(19)44-28-23(6-5-13-36-28)24-11-14-37-29(35-2)39-24)38-30(43)40-25-17-20(31(32,33)34)7-9-26(25)42(4)22-12-15-41(3)18-22/h2*5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,35,37,39)(H2,38,40,43)/t2*22-/m10/s1
InChIKeyHBULJUXCAQBFPF-IKXJNKEISA-N
XLogP12.97
TPSA215.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.31
LogP ≤ 512.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-amine
CID 24983340
1-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-phenylurea
CID 44581528
US11834453, Example 249
CID 162428781
US11834453, Example 236
CID 162428839
US11834453, Example 85
CID 166927857
US11834453, Example 299
CID 166927936
US11834453, Example 83
CID 167318571
US11834453, Example 229
CID 167318580
US11834453, Example 234
CID 167318622
US11834453, Example 172
CID 167318643
US11834453, Example 94
CID 167318690

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea (CID 158432272) is 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)cc2C)n1.CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)cc2C)n1.
What is the InChIKey of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is HBULJUXCAQBFPF-IKXJNKEISA-N. The full InChI is InChI=1S/2C31H33F3N8O2/c2*1-19-16-21(8-10-27(19)44-28-23(6-5-13-36-28)24-11-14-37-29(35-2)39-24)38-30(43)40-25-17-20(31(32,33)34)7-9-26(25)42(4)22-12-15-41(3)18-22/h2*5-11,13-14,16-17,22H,12,15,18H2,1-4H3,(H,35,37,39)(H2,38,40,43)/t2*22-/m10/s1.
What are the key properties of 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 1213.31 g/mol, XLogP of 12.97, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158432272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).