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

C25H34ClF2N6O3S- — CID 118272978

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

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 118272978) has the molecular formula C25H34ClF2N6O3S- and a molecular weight of 572.10 g/mol. Its IUPAC name is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

• Compound Name: 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• PubChem CID: 118272978
• Molecular Formula: C25H34ClF2N6O3S-
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.21
• IUPAC Name: 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@@H]3CNS(=O)[O-])n1)CCN(CC(C)(F)F)CC2
• InChI: InChI=1S/C25H35ClF2N6O3S/c1-25(27,28)15-34-9-7-16-11-21(22(37-2)12-17(16)8-10-34)32-24-29-14-19(26)23(33-24)31-20-6-4-3-5-18(20)13-30-38(35)36/h11-12,14,18,20,30H,3-10,13,15H2,1-2H3,(H,35,36)(H2,29,31,32,33)/p-1/t18-,20-/m1/s1
• InChIKey: VQIVHMYDEXKGAV-UYAOXDASSA-M
• XLogP: 4.29
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?

The IUPAC name of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 118272978) is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine.

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

The canonical SMILES for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1Nc1ncc(Cl)c(N[C@@H]3CCCC[C@@H]3CNS(=O)[O-])n1)CCN(CC(C)(F)F)CC2.

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

The InChIKey is VQIVHMYDEXKGAV-UYAOXDASSA-M. The full InChI is InChI=1S/C25H35ClF2N6O3S/c1-25(27,28)15-34-9-7-16-11-21(22(37-2)12-17(16)8-10-34)32-24-29-14-19(26)23(33-24)31-20-6-4-3-5-18(20)13-30-38(35)36/h11-12,14,18,20,30H,3-10,13,15H2,1-2H3,(H,35,36)(H2,29,31,32,33)/p-1/t18-,20-/m1/s1.

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

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 572.10 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinatoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-3-(2,2-difluoropropyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 118272978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).