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

C24H24ClFN6O2 — CID 51000498

IUPAC2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3(C)C)ncc1Cl
InChIInChI=1S/C24H24ClFN6O2/c1-24(2)10-9-19(33)30-18-11-13(7-8-15(18)24)29-23-28-12-16(25)21(32-23)31-20-14(22(34)27-3)5-4-6-17(20)26/h4-8,11-12H,9-10H2,1-3H3,(H,27,34)(H,30,33)(H2,28,29,31,32)
InChIKeyIMUUEXXPJMRNER-UHFFFAOYSA-N
MW482.95 g/mol
LogP5.13
Rot. Bonds5

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

2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 51000498) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
PubChem CID51000498
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3(C)C)ncc1Cl
InChIInChI=1S/C24H24ClFN6O2/c1-24(2)10-9-19(33)30-18-11-13(7-8-15(18)24)29-23-28-12-16(25)21(32-23)31-20-14(22(34)27-3)5-4-6-17(20)26/h4-8,11-12H,9-10H2,1-3H3,(H,27,34)(H,30,33)(H2,28,29,31,32)
InChIKeyIMUUEXXPJMRNER-UHFFFAOYSA-N
XLogP5.13
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.95
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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CID 50942314
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide (CID 51000498) is 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3(C)C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is IMUUEXXPJMRNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-24(2)10-9-19(33)30-18-11-13(7-8-15(18)24)29-23-28-12-16(25)21(32-23)31-20-14(22(34)27-3)5-4-6-17(20)26/h4-8,11-12H,9-10H2,1-3H3,(H,27,34)(H,30,33)(H2,28,29,31,32).
What are the key properties of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide?
2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 482.95 g/mol, XLogP of 5.13, 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-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 51000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).