3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide

C27H21ClFN5O3 — CID 175823622

IUPAC3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide
SMILESCOc1cccc(F)c1C1=NCc2cnc(Nc3cccc(C(N)=O)c3OC)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C27H21ClFN5O3/c1-36-21-8-4-6-19(29)22(21)24-18-11-15(28)9-10-16(18)23-14(12-31-24)13-32-27(34-23)33-20-7-3-5-17(26(30)35)25(20)37-2/h3-11,13H,12H2,1-2H3,(H2,30,35)(H,32,33,34)
InChIKeyLLUWVSQJQPMRJH-UHFFFAOYSA-N
MW517.95 g/mol
LogP5.15
Rot. Bonds6

About 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide

3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide (PubChem CID 175823622) has the molecular formula C27H21ClFN5O3 and a molecular weight of 517.95 g/mol. Its IUPAC name is 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide.

Molecular Properties

Compound Name3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide
PubChem CID175823622
Molecular FormulaC27H21ClFN5O3
Molecular Weight517.95 g/mol
Exact Mass517.13
IUPAC Name3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide
SMILESCOc1cccc(F)c1C1=NCc2cnc(Nc3cccc(C(N)=O)c3OC)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C27H21ClFN5O3/c1-36-21-8-4-6-19(29)22(21)24-18-11-15(28)9-10-16(18)23-14(12-31-24)13-32-27(34-23)33-20-7-3-5-17(26(30)35)25(20)37-2/h3-11,13H,12H2,1-2H3,(H2,30,35)(H,32,33,34)
InChIKeyLLUWVSQJQPMRJH-UHFFFAOYSA-N
XLogP5.15
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204814
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
[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-[[7-(2-fluoro-6-methoxyphenyl)-9-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758772
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
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
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethyl]-2-methoxybenzamide
CID 86764174
9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 58940686
1-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-3-(dimethylamino)propan-2-one
CID 149409588

Frequently Asked Questions

What is the IUPAC name of 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide?
The IUPAC name of 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide (CID 175823622) is 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide.
What is the SMILES notation for 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide?
The canonical SMILES for 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide is COc1cccc(F)c1C1=NCc2cnc(Nc3cccc(C(N)=O)c3OC)nc2-c2ccc(Cl)cc21.
What is the InChIKey of 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide?
The InChIKey is LLUWVSQJQPMRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O3/c1-36-21-8-4-6-19(29)22(21)24-18-11-15(28)9-10-16(18)23-14(12-31-24)13-32-27(34-23)33-20-7-3-5-17(26(30)35)25(20)37-2/h3-11,13H,12H2,1-2H3,(H2,30,35)(H,32,33,34).
What are the key properties of 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide?
3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide has a molecular weight of 517.95 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzamide is sourced from PubChem (CID 175823622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).