4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane

C27H20ClF3N4O2 — CID 158468394

IUPAC4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane
SMILESC.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2C(F)(F)F)=NC3)cc1
InChIInChI=1S/C26H16ClF3N4O2.CH4/c27-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)26(28,29)30)31-12-15-13-32-25(34-22(15)18)33-17-8-5-14(6-9-17)24(35)36;/h1-11,13H,12H2,(H,35,36)(H,32,33,34);1H4
InChIKeyHGAVZCWRNHEHHG-UHFFFAOYSA-N
MW524.93 g/mol
LogP7.24
Rot. Bonds4

About 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane

4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane (PubChem CID 158468394) has the molecular formula C27H20ClF3N4O2 and a molecular weight of 524.93 g/mol. Its IUPAC name is 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane.

Molecular Properties

Compound Name4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane
PubChem CID158468394
Molecular FormulaC27H20ClF3N4O2
Molecular Weight524.93 g/mol
Exact Mass524.12
IUPAC Name4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane
SMILESC.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2C(F)(F)F)=NC3)cc1
InChIInChI=1S/C26H16ClF3N4O2.CH4/c27-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)26(28,29)30)31-12-15-13-32-25(34-22(15)18)33-17-8-5-14(6-9-17)24(35)36;/h1-11,13H,12H2,(H,35,36)(H,32,33,34);1H4
InChIKeyHGAVZCWRNHEHHG-UHFFFAOYSA-N
XLogP7.24
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Mln8054
CID 11712649
Alisertib
CID 24771867
4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
Bisanilinopyrimidine, 6c
CID 70702135
4-((4-((2-Chlorophenyl)(methyl)amino)pyrimidin-2-yl)amino)benzoic acid
CID 70702145
Bisanilinopyrimidine, 6s
CID 70702146
4-[[4-(2-Chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoate
CID 72200678
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11526006
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11655501
4-(9-Chloro-6-oxo-6,7-dihydro-5H-benzo[b]pyrimido[4,5-d]azepin-2-ylamino)-benzoic acid
CID 56946587

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane?
The IUPAC name of 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane (CID 158468394) is 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane.
What is the SMILES notation for 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane?
The canonical SMILES for 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane is C.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2C(F)(F)F)=NC3)cc1.
What is the InChIKey of 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane?
The InChIKey is HGAVZCWRNHEHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N4O2.CH4/c27-16-7-10-18-20(11-16)23(19-3-1-2-4-21(19)26(28,29)30)31-12-15-13-32-25(34-22(15)18)33-17-8-5-14(6-9-17)24(35)36;/h1-11,13H,12H2,(H,35,36)(H,32,33,34);1H4.
What are the key properties of 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane?
4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane has a molecular weight of 524.93 g/mol, XLogP of 7.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;methane is sourced from PubChem (CID 158468394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).