N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C22H28ClF2N5O2S — CID 118272634

About N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 118272634) has the molecular formula C22H28ClF2N5O2S and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• PubChem CID: 118272634
• Molecular Formula: C22H28ClF2N5O2S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@@H]1CCCC[C@H]1N(Cl)c1ccnc(Nc2ccc3c(c2)CCC(F)(F)CC3)n1
• InChI: InChI=1S/C22H28ClF2N5O2S/c1-33(31,32)29-18-4-2-3-5-19(18)30(23)20-10-13-26-21(28-20)27-17-7-6-15-8-11-22(24,25)12-9-16(15)14-17/h6-7,10,13-14,18-19,29H,2-5,8-9,11-12H2,1H3,(H,26,27,28)/t18-,19-/m1/s1
• InChIKey: GNFNOPFQSBDNCY-RTBURBONSA-N
• XLogP: 4.55
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The IUPAC name of N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 118272634) is N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCCC[C@H]1N(Cl)c1ccnc(Nc2ccc3c(c2)CCC(F)(F)CC3)n1.

What is the InChIKey of N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

The InChIKey is GNFNOPFQSBDNCY-RTBURBONSA-N. The full InChI is InChI=1S/C22H28ClF2N5O2S/c1-33(31,32)29-18-4-2-3-5-19(18)30(23)20-10-13-26-21(28-20)27-17-7-6-15-8-11-22(24,25)12-9-16(15)14-17/h6-7,10,13-14,18-19,29H,2-5,8-9,11-12H2,1H3,(H,26,27,28)/t18-,19-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?

N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 500.02 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[chloro-[2-[(7,7-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 118272634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).