(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone

C30H25ClF3N7O — CID 163960202

IUPAC(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
SMILESNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ncccc3C(F)(F)F)=NC4)cc2)CC1
InChIInChI=1S/C30H25ClF3N7O/c31-19-5-8-22-23(14-19)26(27-24(30(32,33)34)2-1-11-36-27)37-15-18-16-38-29(40-25(18)22)39-21-6-3-17(4-7-21)28(42)41-12-9-20(35)10-13-41/h1-8,11,14,16,20H,9-10,12-13,15,35H2,(H,38,39,40)
InChIKeySGTZZIQGBIDYHS-UHFFFAOYSA-N
MW592.03 g/mol
LogP5.87
Rot. Bonds4

About (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone

(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 163960202) has the molecular formula C30H25ClF3N7O and a molecular weight of 592.03 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
PubChem CID163960202
Molecular FormulaC30H25ClF3N7O
Molecular Weight592.03 g/mol
Exact Mass591.18
IUPAC Name(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
SMILESNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ncccc3C(F)(F)F)=NC4)cc2)CC1
InChIInChI=1S/C30H25ClF3N7O/c31-19-5-8-22-23(14-19)26(27-24(30(32,33)34)2-1-11-36-27)37-15-18-16-38-29(40-25(18)22)39-21-6-3-17(4-7-21)28(42)41-12-9-20(35)10-13-41/h1-8,11,14,16,20H,9-10,12-13,15,35H2,(H,38,39,40)
InChIKeySGTZZIQGBIDYHS-UHFFFAOYSA-N
XLogP5.87
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.03
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(3-fluoro-2-pyridinyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone;methane
CID 161125450
(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane
CID 158190780
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
1-[4-[[9-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]ethanone
CID 152970997
4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
CID 160550806
(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
CID 90964107
[2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane
CID 157456213
(3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 143138036
[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;methane
CID 160695404
[4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 89339286
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
CID 159753952
[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)azetidin-1-yl]methanone
CID 11505120

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 163960202) is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is NC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ncccc3C(F)(F)F)=NC4)cc2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
The InChIKey is SGTZZIQGBIDYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N7O/c31-19-5-8-22-23(14-19)26(27-24(30(32,33)34)2-1-11-36-27)37-15-18-16-38-29(40-25(18)22)39-21-6-3-17(4-7-21)28(42)41-12-9-20(35)10-13-41/h1-8,11,14,16,20H,9-10,12-13,15,35H2,(H,38,39,40).
What are the key properties of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 592.03 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-[3-(trifluoromethyl)-2-pyridinyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 163960202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).