(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone

C29H24ClF3N6O — CID 90964107

IUPAC(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
SMILESNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3ccccc3C(F)(F)F)CC4)cc2)C1
InChIInChI=1S/C29H24ClF3N6O/c30-19-7-10-22-25(13-19)39(24-4-2-1-3-23(24)29(31,32)33)12-11-18-14-35-28(37-26(18)22)36-21-8-5-17(6-9-21)27(40)38-15-20(34)16-38/h1-10,13-14,20H,11-12,15-16,34H2,(H,35,36,37)
InChIKeyXPGXDKNSNADSNH-UHFFFAOYSA-N
MW565.00 g/mol
LogP6.04
Rot. Bonds4

About (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone

(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 90964107) has the molecular formula C29H24ClF3N6O and a molecular weight of 565.00 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
PubChem CID90964107
Molecular FormulaC29H24ClF3N6O
Molecular Weight565.00 g/mol
Exact Mass564.17
IUPAC Name(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
SMILESNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3ccccc3C(F)(F)F)CC4)cc2)C1
InChIInChI=1S/C29H24ClF3N6O/c30-19-7-10-22-25(13-19)39(24-4-2-1-3-23(24)29(31,32)33)12-11-18-14-35-28(37-26(18)22)36-21-8-5-17(6-9-21)27(40)38-15-20(34)16-38/h1-10,13-14,20H,11-12,15-16,34H2,(H,35,36,37)
InChIKeyXPGXDKNSNADSNH-UHFFFAOYSA-N
XLogP6.04
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.00
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
CID 91130103
[4-[[9-chloro-7-(2-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 91326748
[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
CID 91437019
[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 90906135
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
CID 90788816
[4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
CID 90847623
(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
[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90782750
4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-[3-(dimethylamino)pyrrolidine-1-carboximidoyl]-N-methylbenzamide
CID 91557759
(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 130432057
(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)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]-N-(3,5-dimethylpiperazine-1-carboximidoyl)-N-methylbenzamide
CID 91520743

Frequently Asked Questions

What is the IUPAC name of (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone?
The IUPAC name of (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) is (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone is NC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3ccccc3C(F)(F)F)CC4)cc2)C1.
What is the InChIKey of (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone?
The InChIKey is XPGXDKNSNADSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N6O/c30-19-7-10-22-25(13-19)39(24-4-2-1-3-23(24)29(31,32)33)12-11-18-14-35-28(37-26(18)22)36-21-8-5-17(6-9-21)27(40)38-15-20(34)16-38/h1-10,13-14,20H,11-12,15-16,34H2,(H,35,36,37).
What are the key properties of (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone?
(3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 565.00 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazetidin-1-yl)-[4-[[9-chloro-7-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 90964107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).