3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C47H46ClF3N16O2 — CID 130316507

IUPAC3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OCc3cn(-c4cc(Nc5cnn(C)c5)ncn4)c(Nc4c(C)cccc4Cl)n3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C47H46ClF3N16O2/c1-4-65-14-7-11-36(65)23-53-39-20-41(56-27-54-39)66-15-13-52-45(66)61-33-16-30(44(68)60-32-10-6-9-31(18-32)47(49,50)51)17-37(19-33)69-26-35-25-67(46(62-35)63-43-29(2)8-5-12-38(43)48)42-21-40(55-28-57-42)59-34-22-58-64(3)24-34/h5-6,8-10,12-13,15-22,24-25,27-28,36H,4,7,11,14,23,26H2,1-3H3,(H,52,61)(H,60,68)(H,62,63)(H,53,54,56)(H,55,57,59)
InChIKeyWZVQPRWBRNCVEY-UHFFFAOYSA-N
MW959.44 g/mol
LogP9.31
Rot. Bonds17

About 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 130316507) has the molecular formula C47H46ClF3N16O2 and a molecular weight of 959.44 g/mol. Its IUPAC name is 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID130316507
Molecular FormulaC47H46ClF3N16O2
Molecular Weight959.44 g/mol
Exact Mass958.36
IUPAC Name3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OCc3cn(-c4cc(Nc5cnn(C)c5)ncn4)c(Nc4c(C)cccc4Cl)n3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C47H46ClF3N16O2/c1-4-65-14-7-11-36(65)23-53-39-20-41(56-27-54-39)66-15-13-52-45(66)61-33-16-30(44(68)60-32-10-6-9-31(18-32)47(49,50)51)17-37(19-33)69-26-35-25-67(46(62-35)63-43-29(2)8-5-12-38(43)48)42-21-40(55-28-57-42)59-34-22-58-64(3)24-34/h5-6,8-10,12-13,15-22,24-25,27-28,36H,4,7,11,14,23,26H2,1-3H3,(H,52,61)(H,60,68)(H,62,63)(H,53,54,56)(H,55,57,59)
InChIKeyWZVQPRWBRNCVEY-UHFFFAOYSA-N
XLogP9.31
TPSA194.71 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.44
LogP ≤ 59.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 130316507) is 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCN1CCCC1CNc1cc(-n2ccnc2Nc2cc(OCc3cn(-c4cc(Nc5cnn(C)c5)ncn4)c(Nc4c(C)cccc4Cl)n3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WZVQPRWBRNCVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46ClF3N16O2/c1-4-65-14-7-11-36(65)23-53-39-20-41(56-27-54-39)66-15-13-52-45(66)61-33-16-30(44(68)60-32-10-6-9-31(18-32)47(49,50)51)17-37(19-33)69-26-35-25-67(46(62-35)63-43-29(2)8-5-12-38(43)48)42-21-40(55-28-57-42)59-34-22-58-64(3)24-34/h5-6,8-10,12-13,15-22,24-25,27-28,36H,4,7,11,14,23,26H2,1-3H3,(H,52,61)(H,60,68)(H,62,63)(H,53,54,56)(H,55,57,59).
What are the key properties of 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 959.44 g/mol, XLogP of 9.31, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-6-methylanilino)-1-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]imidazol-4-yl]methoxy]-5-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 130316507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).