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

C27H31ClN6O2 — CID 66830697

IUPAC2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2CC1
InChIInChI=1S/C27H31ClN6O2/c1-36-15-14-34-12-10-18-6-7-21(16-19(18)11-13-34)31-27-29-17-23(28)25(33-27)32-24-5-3-2-4-22(24)26(35)30-20-8-9-20/h2-7,16-17,20H,8-15H2,1H3,(H,30,35)(H2,29,31,32,33)
InChIKeyASFIMZLSHLFKJU-UHFFFAOYSA-N
MW507.04 g/mol
LogP4.56
Rot. Bonds9

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

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide (PubChem CID 66830697) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 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]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
PubChem CID66830697
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2CC1
InChIInChI=1S/C27H31ClN6O2/c1-36-15-14-34-12-10-18-6-7-21(16-19(18)11-13-34)31-27-29-17-23(28)25(33-27)32-24-5-3-2-4-22(24)26(35)30-20-8-9-20/h2-7,16-17,20H,8-15H2,1H3,(H,30,35)(H2,29,31,32,33)
InChIKeyASFIMZLSHLFKJU-UHFFFAOYSA-N
XLogP4.56
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 54.56
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]-N-cyclopropylbenzamide 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]-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-(2-methylpropyl)benzamide
CID 66830341
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-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-(2-methoxyethyl)benzamide
CID 168846937
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-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
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-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
CID 66830020
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
5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 131730900

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]-N-cyclopropylbenzamide?
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]-N-cyclopropylbenzamide (CID 66830697) is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide.
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]-N-cyclopropylbenzamide?
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]-N-cyclopropylbenzamide is COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2CC1.
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]-N-cyclopropylbenzamide?
The InChIKey is ASFIMZLSHLFKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-36-15-14-34-12-10-18-6-7-21(16-19(18)11-13-34)31-27-29-17-23(28)25(33-27)32-24-5-3-2-4-22(24)26(35)30-20-8-9-20/h2-7,16-17,20H,8-15H2,1H3,(H,30,35)(H2,29,31,32,33).
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]-N-cyclopropylbenzamide?
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 507.04 g/mol, XLogP of 4.56, 9 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]-N-cyclopropylbenzamide is sourced from PubChem (CID 66830697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).