2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide

C25H27ClF2N6O2 — CID 66830020

IUPAC2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIInChI=1S/C25H27ClF2N6O2/c1-29-24(35)19-12-17(27)13-21(28)22(19)32-23-20(26)14-30-25(33-23)31-18-4-3-15-5-7-34(9-10-36-2)8-6-16(15)11-18/h3-4,11-14H,5-10H2,1-2H3,(H,29,35)(H2,30,31,32,33)
InChIKeyLCIMCCDMMLEIJU-UHFFFAOYSA-N
MW516.98 g/mol
LogP4.30
Rot. Bonds8

About 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide (PubChem CID 66830020) has the molecular formula C25H27ClF2N6O2 and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
PubChem CID66830020
Molecular FormulaC25H27ClF2N6O2
Molecular Weight516.98 g/mol
Exact Mass516.19
IUPAC Name2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIInChI=1S/C25H27ClF2N6O2/c1-29-24(35)19-12-17(27)13-21(28)22(19)32-23-20(26)14-30-25(33-23)31-18-4-3-15-5-7-34(9-10-36-2)8-6-16(15)11-18/h3-4,11-14H,5-10H2,1-2H3,(H,29,35)(H2,30,31,32,33)
InChIKeyLCIMCCDMMLEIJU-UHFFFAOYSA-N
XLogP4.30
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-5-(dimethylamino)-N-methylbenzamide
CID 87458019
5-chloro-4-N-[4-(dimethylamino)-2-fluoro-6-prop-2-enoxyphenyl]-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 67263837
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172151
2-[[5-chloro-2-[[4-(2-methoxyethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 66830545
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 66830286
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 66830697
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 66830341
3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 123898196
2-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 53323942
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide (CID 66830020) is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide is CNC(=O)c1cc(F)cc(F)c1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide?
The InChIKey is LCIMCCDMMLEIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O2/c1-29-24(35)19-12-17(27)13-21(28)22(19)32-23-20(26)14-30-25(33-23)31-18-4-3-15-5-7-34(9-10-36-2)8-6-16(15)11-18/h3-4,11-14H,5-10H2,1-2H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide?
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide has a molecular weight of 516.98 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 66830020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).