7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine

C40H31Cl3F6N12O — CID 86667313

IUPAC7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine
SMILESCC1(C)CCC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncc(C(F)(F)F)[nH]4)n3)cc21.FC(F)(F)c1cnc(-c2ccccc2Nc2nc(Cl)ncc2Cl)[nH]1
InChIInChI=1S/C26H23ClF3N7O.C14H8Cl2F3N5/c1-25(2)10-9-21(38)34-19-8-7-14(11-16(19)25)33-24-32-12-17(27)23(37-24)35-18-6-4-3-5-15(18)22-31-13-20(36-22)26(28,29)30;15-8-5-21-13(16)24-12(8)22-9-4-2-1-3-7(9)11-20-6-10(23-11)14(17,18)19/h3-8,11-13H,9-10H2,1-2H3,(H,31,36)(H,34,38)(H2,32,33,35,37);1-6H,(H,20,23)(H,21,22,24)
InChIKeyDSCQDGTZWWIFQH-UHFFFAOYSA-N
MW916.12 g/mol
LogP11.97
Rot. Bonds8

About 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine

7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine (PubChem CID 86667313) has the molecular formula C40H31Cl3F6N12O and a molecular weight of 916.12 g/mol. Its IUPAC name is 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine
PubChem CID86667313
Molecular FormulaC40H31Cl3F6N12O
Molecular Weight916.12 g/mol
Exact Mass914.17
IUPAC Name7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine
SMILESCC1(C)CCC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncc(C(F)(F)F)[nH]4)n3)cc21.FC(F)(F)c1cnc(-c2ccccc2Nc2nc(Cl)ncc2Cl)[nH]1
InChIInChI=1S/C26H23ClF3N7O.C14H8Cl2F3N5/c1-25(2)10-9-21(38)34-19-8-7-14(11-16(19)25)33-24-32-12-17(27)23(37-24)35-18-6-4-3-5-15(18)22-31-13-20(36-22)26(28,29)30;15-8-5-21-13(16)24-12(8)22-9-4-2-1-3-7(9)11-20-6-10(23-11)14(17,18)19/h3-8,11-13H,9-10H2,1-2H3,(H,31,36)(H,34,38)(H2,32,33,35,37);1-6H,(H,20,23)(H,21,22,24)
InChIKeyDSCQDGTZWWIFQH-UHFFFAOYSA-N
XLogP11.97
TPSA174.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.12
LogP ≤ 511.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine with MolForge

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Related Compounds

7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one
CID 66830290
7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66830273
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
2-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224346
1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone
CID 175382014
3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 66830561
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2,5-dichloro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632372
7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
CID 87458077
7-[[5-chloro-4-[2-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66830251
5-chloro-2-N-(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-4-N-[2-(1-methylimidazol-2-yl)phenyl]pyrimidine-2,4-diamine;7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-amine
CID 131730898
2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine?
The IUPAC name of 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine (CID 86667313) is 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine is CC1(C)CCC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4-c4ncc(C(F)(F)F)[nH]4)n3)cc21.FC(F)(F)c1cnc(-c2ccccc2Nc2nc(Cl)ncc2Cl)[nH]1.
What is the InChIKey of 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine?
The InChIKey is DSCQDGTZWWIFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N7O.C14H8Cl2F3N5/c1-25(2)10-9-21(38)34-19-8-7-14(11-16(19)25)33-24-32-12-17(27)23(37-24)35-18-6-4-3-5-15(18)22-31-13-20(36-22)26(28,29)30;15-8-5-21-13(16)24-12(8)22-9-4-2-1-3-7(9)11-20-6-10(23-11)14(17,18)19/h3-8,11-13H,9-10H2,1-2H3,(H,31,36)(H,34,38)(H2,32,33,35,37);1-6H,(H,20,23)(H,21,22,24).
What are the key properties of 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine?
7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine has a molecular weight of 916.12 g/mol, XLogP of 11.97, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one;2,5-dichloro-N-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 86667313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).