5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C29H37ClN6O4 — CID 53318635

About 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 53318635) has the molecular formula C29H37ClN6O4 and a molecular weight of 569.11 g/mol. Its IUPAC name is 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 53318635
• Molecular Formula: C29H37ClN6O4
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.26
• IUPAC Name: 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
• SMILES: COCCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1
• InChI: InChI=1S/C29H37ClN6O4/c1-37-13-10-35-8-6-20-16-25(26(38-2)17-21(20)7-9-35)33-29-31-19-23(30)28(34-29)32-24-5-4-22(18-27(24)39-3)36-11-14-40-15-12-36/h4-5,16-19H,6-15H2,1-3H3,(H2,31,32,33,34)
• InChIKey: MKNXBDPSGZZPKP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 93.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 53318635) is 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is COCCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4OC)n3)c(OC)cc2CC1.

What is the InChIKey of 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is MKNXBDPSGZZPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4/c1-37-13-10-35-8-6-20-16-25(26(38-2)17-21(20)7-9-35)33-29-31-19-23(30)28(34-29)32-24-5-4-22(18-27(24)39-3)36-11-14-40-15-12-36/h4-5,16-19H,6-15H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 569.11 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53318635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).