8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine

C25H37ClN6O4S — CID 118272683

About 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 118272683) has the molecular formula C25H37ClN6O4S and a molecular weight of 553.13 g/mol. Its IUPAC name is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

• Compound Name: 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine
• PubChem CID: 118272683
• Molecular Formula: C25H37ClN6O4S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.23
• IUPAC Name: 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine
• SMILES: COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)O)n3)c(OC)cc2CC1
• InChI: InChI=1S/C25H37ClN6O4S/c1-35-12-11-32-9-7-17-13-22(23(36-2)14-18(17)8-10-32)30-25-27-16-20(26)24(31-25)29-21-6-4-3-5-19(21)15-28-37(33)34/h13-14,16,19,21,28H,3-12,15H2,1-2H3,(H,33,34)(H2,27,29,30,31)/t19-,21-/m1/s1
• InChIKey: AHTBRMHHZRUSFD-TZIWHRDSSA-N
• XLogP: 3.63
• TPSA: 120.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?

The IUPAC name of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 118272683) is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine.

What is the SMILES notation for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?

The canonical SMILES for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine is COCCN1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)O)n3)c(OC)cc2CC1.

What is the InChIKey of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?

The InChIKey is AHTBRMHHZRUSFD-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H37ClN6O4S/c1-35-12-11-32-9-7-17-13-22(23(36-2)14-18(17)8-10-32)30-25-27-16-20(26)24(31-25)29-21-6-4-3-5-19(21)15-28-37(33)34/h13-14,16,19,21,28H,3-12,15H2,1-2H3,(H,33,34)(H2,27,29,30,31)/t19-,21-/m1/s1.

What are the key properties of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine?

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 553.13 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 118272683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).