2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

C22H20ClFN6O2 — CID 46869122

IUPAC2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl
InChIInChI=1S/C22H20ClFN6O2/c1-25-21(32)14-5-3-6-16(24)19(14)29-20-15(23)11-26-22(30-20)27-13-9-8-12-4-2-7-18(31)28-17(12)10-13/h3,5-6,8-11H,2,4,7H2,1H3,(H,25,32)(H,28,31)(H2,26,27,29,30)
InChIKeyYJFOJLPHZMITIB-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.39
Rot. Bonds5

About 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 46869122) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID46869122
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl
InChIInChI=1S/C22H20ClFN6O2/c1-25-21(32)14-5-3-6-16(24)19(14)29-20-15(23)11-26-22(30-20)27-13-9-8-12-4-2-7-18(31)28-17(12)10-13/h3,5-6,8-11H,2,4,7H2,1H3,(H,25,32)(H,28,31)(H2,26,27,29,30)
InChIKeyYJFOJLPHZMITIB-UHFFFAOYSA-N
XLogP4.39
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide with MolForge

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Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
Bisanilinopyrimidine, 9m
CID 70702160
Aurora kinase inhibitor-8
CID 129900111
LS88MQ4Usv
CID 118973614
2-{[2-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
2-[5-Chloro-2-(1-ethyl-5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 50942314
N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
CID 56597775
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 12
CID 57340660
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 13
CID 57340661

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 46869122) is 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is YJFOJLPHZMITIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-25-21(32)14-5-3-6-16(24)19(14)29-20-15(23)11-26-22(30-20)27-13-9-8-12-4-2-7-18(31)28-17(12)10-13/h3,5-6,8-11H,2,4,7H2,1H3,(H,25,32)(H,28,31)(H2,26,27,29,30).
What are the key properties of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 454.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 46869122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).