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

C27H41ClN6O5S — CID 118272904

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

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 118272904) has the molecular formula C27H41ClN6O5S and a molecular weight of 597.18 g/mol. Its IUPAC name is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-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]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• PubChem CID: 118272904
• Molecular Formula: C27H41ClN6O5S
• Molecular Weight: 597.18 g/mol
• Exact Mass: 596.25
• IUPAC Name: 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• SMILES: COCC(COC)N1CCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)O)n3)c(OC)cc2CC1
• InChI: InChI=1S/C27H41ClN6O5S/c1-37-16-21(17-38-2)34-10-8-18-12-24(25(39-3)13-19(18)9-11-34)32-27-29-15-22(28)26(33-27)31-23-7-5-4-6-20(23)14-30-40(35)36/h12-13,15,20-21,23,30H,4-11,14,16-17H2,1-3H3,(H,35,36)(H2,29,31,32,33)/t20-,23-/m1/s1
• InChIKey: QKUUKMVWBOMVMR-NFBKMPQASA-N
• XLogP: 3.64
• TPSA: 130.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.18
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-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]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 118272904) is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-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]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-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]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is COCC(COC)N1CCc2cc(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]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?

The InChIKey is QKUUKMVWBOMVMR-NFBKMPQASA-N. The full InChI is InChI=1S/C27H41ClN6O5S/c1-37-16-21(17-38-2)34-10-8-18-12-24(25(39-3)13-19(18)9-11-34)32-27-29-15-22(28)26(33-27)31-23-7-5-4-6-20(23)14-30-40(35)36/h12-13,15,20-21,23,30H,4-11,14,16-17H2,1-3H3,(H,35,36)(H2,29,31,32,33)/t20-,23-/m1/s1.

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

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 597.18 g/mol, XLogP of 3.64, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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]-3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 118272904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).