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

C34H33F3N8O2 — CID 58396241

IUPAC1-[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
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c3ccccc23)n1
InChIInChI=1S/C34H33F3N8O2/c1-4-30-39-20-40-31(43-30)25-10-7-16-38-32(25)47-29-14-12-26(23-8-5-6-9-24(23)29)41-33(46)42-27-18-21(34(35,36)37)11-13-28(27)45(3)22-15-17-44(2)19-22/h5-14,16,18,20,22H,4,15,17,19H2,1-3H3,(H2,41,42,46)/t22-/m0/s1
InChIKeyDNTUTYNMGQXYPW-QFIPXVFZSA-N
MW642.69 g/mol
LogP7.24
Rot. Bonds8

About 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

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 (PubChem CID 58396241) has the molecular formula C34H33F3N8O2 and a molecular weight of 642.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID58396241
Molecular FormulaC34H33F3N8O2
Molecular Weight642.69 g/mol
Exact Mass642.27
IUPAC Name1-[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
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@H]3CCN(C)C3)c3ccccc23)n1
InChIInChI=1S/C34H33F3N8O2/c1-4-30-39-20-40-31(43-30)25-10-7-16-38-32(25)47-29-14-12-26(23-8-5-6-9-24(23)29)41-33(46)42-27-18-21(34(35,36)37)11-13-28(27)45(3)22-15-17-44(2)19-22/h5-14,16,18,20,22H,4,15,17,19H2,1-3H3,(H2,41,42,46)/t22-/m0/s1
InChIKeyDNTUTYNMGQXYPW-QFIPXVFZSA-N
XLogP7.24
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2-Azanylpyrimidin-4-Yl)oxyphenyl]-3-[4-[(4-Methylpiperazin-1-Yl)methyl]-3-(Trifluoromethyl)phenyl]urea
CID 11260561
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108999
N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
Nvp-bbt594
CID 59596344
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983495
N-(4-(3-(2-((1-ethylpiperidin-4-yl)methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 46890253
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294508
1-(4-((1h-Pyrrolo[2,3-B]pyridin-4-Yl)oxy)phenyl)-3-(5-(4-Methylpiperazin-1-Yl)naphthalen-2-Yl)urea
CID 122235218
N-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[4-[[2-(phenylamino)-4-pyrimidinyl]oxy]-1-naphthalenyl]urea
CID 71547929
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
7-methyl-N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ncnc(-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-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?
The InChIKey is DNTUTYNMGQXYPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H33F3N8O2/c1-4-30-39-20-40-31(43-30)25-10-7-16-38-32(25)47-29-14-12-26(23-8-5-6-9-24(23)29)41-33(46)42-27-18-21(34(35,36)37)11-13-28(27)45(3)22-15-17-44(2)19-22/h5-14,16,18,20,22H,4,15,17,19H2,1-3H3,(H2,41,42,46)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.69 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58396241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).