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

C54H68Cl2N14O4 — CID 87458019

About 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

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 (PubChem CID 87458019) has the molecular formula C54H68Cl2N14O4 and a molecular weight of 1048.14 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]-5-(dimethylamino)-N-methylbenzamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87458019
• Molecular Formula: C54H68Cl2N14O4
• Molecular Weight: 1048.14 g/mol
• Exact Mass: 1046.49
• IUPAC Name: 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
• SMILES: CNC(=O)c1cc(N(C)C)ccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl.CNC(=O)c1cc(N(C)C)ccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl
• InChI: InChI=1S/2C27H34ClN7O2/c2*1-29-26(36)22-16-21(34(2)3)7-8-24(22)32-25-23(28)17-30-27(33-25)31-20-6-5-18-9-11-35(13-14-37-4)12-10-19(18)15-20/h2*5-8,15-17H,9-14H2,1-4H3,(H,29,36)(H2,30,31,32,33)
• InChIKey: IPNJZWODKIRZLO-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 189.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1048.14
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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]-5-(dimethylamino)-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]-5-(dimethylamino)-N-methylbenzamide (CID 87458019) is 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.

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]-5-(dimethylamino)-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]-5-(dimethylamino)-N-methylbenzamide is CNC(=O)c1cc(N(C)C)ccc1Nc1nc(Nc2ccc3c(c2)CCN(CCOC)CC3)ncc1Cl.CNC(=O)c1cc(N(C)C)ccc1Nc1nc(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]-5-(dimethylamino)-N-methylbenzamide?

The InChIKey is IPNJZWODKIRZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H34ClN7O2/c2*1-29-26(36)22-16-21(34(2)3)7-8-24(22)32-25-23(28)17-30-27(33-25)31-20-6-5-18-9-11-35(13-14-37-4)12-10-19(18)15-20/h2*5-8,15-17H,9-14H2,1-4H3,(H,29,36)(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]-5-(dimethylamino)-N-methylbenzamide?

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 has a molecular weight of 1048.14 g/mol, XLogP of 8.18, 18 rotatable bonds, 6 hydrogen bond donors, and 16 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]-5-(dimethylamino)-N-methylbenzamide is sourced from PubChem (CID 87458019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).