9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C19H14ClFN4O — CID 141204814

IUPAC9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCOc1cccc(F)c1C1=NCc2cnc(N)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C19H14ClFN4O/c1-26-15-4-2-3-14(21)16(15)18-13-7-11(20)5-6-12(13)17-10(8-23-18)9-24-19(22)25-17/h2-7,9H,8H2,1H3,(H2,22,24,25)
InChIKeyWOJLPIFADRMWEO-UHFFFAOYSA-N
MW368.80 g/mol
LogP3.88
Rot. Bonds2

About 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 141204814) has the molecular formula C19H14ClFN4O and a molecular weight of 368.80 g/mol. Its IUPAC name is 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound Name9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID141204814
Molecular FormulaC19H14ClFN4O
Molecular Weight368.80 g/mol
Exact Mass368.08
IUPAC Name9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCOc1cccc(F)c1C1=NCc2cnc(N)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C19H14ClFN4O/c1-26-15-4-2-3-14(21)16(15)18-13-7-11(20)5-6-12(13)17-10(8-23-18)9-24-19(22)25-17/h2-7,9H,8H2,1H3,(H2,22,24,25)
InChIKeyWOJLPIFADRMWEO-UHFFFAOYSA-N
XLogP3.88
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide
CID 175823622
sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoate
CID 66819785
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
CID 134564958
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium
CID 143137959
[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
4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one
CID 167689030
2-chloro-4-[2-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-methyl-3-(methylamino)piperidine-1-carbaldehyde
CID 150892270
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758772
9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 58940686
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 141204814) is 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is COc1cccc(F)c1C1=NCc2cnc(N)nc2-c2ccc(Cl)cc21.
What is the InChIKey of 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is WOJLPIFADRMWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O/c1-26-15-4-2-3-14(21)16(15)18-13-7-11(20)5-6-12(13)17-10(8-23-18)9-24-19(22)25-17/h2-7,9H,8H2,1H3,(H2,22,24,25).
What are the key properties of 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 368.80 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 141204814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).