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

C25H29ClN6O2 — CID 53317399

IUPAC2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIInChI=1S/C25H29ClN6O2/c1-27-24(33)20-5-3-4-6-22(20)30-23-21(26)16-28-25(31-23)29-19-8-7-17-9-11-32(13-14-34-2)12-10-18(17)15-19/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyLLYDHPYAMNHNIM-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.02
Rot. Bonds8

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

2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 53317399) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 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-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]-N-methylbenzamide
PubChem CID53317399
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
InChIInChI=1S/C25H29ClN6O2/c1-27-24(33)20-5-3-4-6-22(20)30-23-21(26)16-28-25(31-23)29-19-8-7-17-9-11-32(13-14-34-2)12-10-18(17)15-19/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyLLYDHPYAMNHNIM-UHFFFAOYSA-N
XLogP4.02
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.02
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-methylbenzamide with MolForge

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Related Compounds

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, 21
CID 57340669
2-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 57340671
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 24
CID 57340672
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 25
CID 57340673
Bisanilinopyrimidine, 9c
CID 70702150
2-[[5-chloro-2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162652781
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 28
CID 57340676
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 29
CID 57340677
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 30
CID 57340678

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-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]-N-methylbenzamide (CID 53317399) is 2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-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]-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]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(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]-N-methylbenzamide?
The InChIKey is LLYDHPYAMNHNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-27-24(33)20-5-3-4-6-22(20)30-23-21(26)16-28-25(31-23)29-19-8-7-17-9-11-32(13-14-34-2)12-10-18(17)15-19/h3-8,15-16H,9-14H2,1-2H3,(H,27,33)(H2,28,29,30,31).
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-methylbenzamide?
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 481.00 g/mol, XLogP of 4.02, 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]-N-methylbenzamide is sourced from PubChem (CID 53317399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).