2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C26H31BrN6O3 — CID 66830292

IUPAC2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Br
InChIInChI=1S/C26H31BrN6O3/c1-28-25(34)19-6-4-5-7-21(19)30-24-20(27)16-29-26(32-24)31-22-14-17-8-10-33(12-13-35-2)11-9-18(17)15-23(22)36-3/h4-7,14-16H,8-13H2,1-3H3,(H,28,34)(H2,29,30,31,32)
InChIKeyBQWBJRRPULABQI-UHFFFAOYSA-N
MW555.48 g/mol
LogP4.14
Rot. Bonds9

About 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66830292) has the molecular formula C26H31BrN6O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID66830292
Molecular FormulaC26H31BrN6O3
Molecular Weight555.48 g/mol
Exact Mass554.16
IUPAC Name2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Br
InChIInChI=1S/C26H31BrN6O3/c1-28-25(34)19-6-4-5-7-21(19)30-24-20(27)16-29-26(32-24)31-22-14-17-8-10-33(12-13-35-2)11-9-18(17)15-23(22)36-3/h4-7,14-16H,8-13H2,1-3H3,(H,28,34)(H2,29,30,31,32)
InChIKeyBQWBJRRPULABQI-UHFFFAOYSA-N
XLogP4.14
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

2-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-ethylbenzamide
CID 66830131
2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 175555821
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-(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
[3-[[5-chloro-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-2-bicyclo[2.2.1]hept-5-enyl] N-methylcarbamate
CID 118272852
2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166709294
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
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
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]-5-(dimethylamino)-N-methylbenzamide
CID 87458019
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 66830292) is 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(CCOC)CC3)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is BQWBJRRPULABQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN6O3/c1-28-25(34)19-6-4-5-7-21(19)30-24-20(27)16-29-26(32-24)31-22-14-17-8-10-33(12-13-35-2)11-9-18(17)15-23(22)36-3/h4-7,14-16H,8-13H2,1-3H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 555.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66830292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).