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

C66H64F6N18O4 — CID 159263010

IUPAC1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)c3ccccc23)n1.CNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c3ccccc23)n1
InChIInChI=1S/2C33H32F3N9O2/c2*1-37-31-40-19-39-29(43-31)24-9-6-15-38-30(24)47-28-13-11-25(22-7-4-5-8-23(22)28)41-32(46)42-26-17-20(33(34,35)36)10-12-27(26)45(3)21-14-16-44(2)18-21/h2*4-13,15,17,19,21H,14,16,18H2,1-3H3,(H2,41,42,46)(H,37,39,40,43)/t2*21-/m10/s1
InChIKeyKWTASFOUNNYPLV-FUAXNEBDSA-N
MW1287.35 g/mol
LogP13.45
Rot. Bonds16

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

1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea (PubChem CID 159263010) has the molecular formula C66H64F6N18O4 and a molecular weight of 1287.35 g/mol. Its IUPAC name is 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
PubChem CID159263010
Molecular FormulaC66H64F6N18O4
Molecular Weight1287.35 g/mol
Exact Mass1286.53
IUPAC Name1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)c3ccccc23)n1.CNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c3ccccc23)n1
InChIInChI=1S/2C33H32F3N9O2/c2*1-37-31-40-19-39-29(43-31)24-9-6-15-38-30(24)47-28-13-11-25(22-7-4-5-8-23(22)28)41-32(46)42-26-17-20(33(34,35)36)10-12-27(26)45(3)21-14-16-44(2)18-21/h2*4-13,15,17,19,21H,14,16,18H2,1-3H3,(H2,41,42,46)(H,37,39,40,43)/t2*21-/m10/s1
InChIKeyKWTASFOUNNYPLV-FUAXNEBDSA-N
XLogP13.45
TPSA240.86 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.35
LogP ≤ 513.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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

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Related Compounds

N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
N-(4-(3-(2-(2-(1-methylpyrrolidin-2-yl)ethylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983299
N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
CID 118721233
1-(4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea hydrochloride
CID 146528537
1-[4-[3-[4-(Methylamino)-1,3,5-triazin-2-yl]pyridin-2-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 16730195
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
CID 58396171
1-[4-[[3-(2-Ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 58396187
1-[4-[[3-(4-Ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea
CID 58396234
1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
CID 58396241
1-[4-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
CID 58396279
1-[4-[[3-(4-Ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]urea
CID 58396383
1-[4-[[3-(2-Ethylpyrimidin-4-yl)-2-pyridinyl]oxy]naphthalen-1-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 58396441

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea (CID 159263010) is 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea is CNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@@H]3CCN(C)C3)c3ccccc23)n1.CNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c3ccccc23)n1.
What is the InChIKey of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KWTASFOUNNYPLV-FUAXNEBDSA-N. The full InChI is InChI=1S/2C33H32F3N9O2/c2*1-37-31-40-19-39-29(43-31)24-9-6-15-38-30(24)47-28-13-11-25(22-7-4-5-8-23(22)28)41-32(46)42-26-17-20(33(34,35)36)10-12-27(26)45(3)21-14-16-44(2)18-21/h2*4-13,15,17,19,21H,14,16,18H2,1-3H3,(H2,41,42,46)(H,37,39,40,43)/t2*21-/m10/s1.
What are the key properties of 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea?
1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 1287.35 g/mol, XLogP of 13.45, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159263010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).