[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C22H18F3N5OS — CID 126731487

About [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 126731487) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 126731487
• Molecular Formula: C22H18F3N5OS
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.12
• IUPAC Name: [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NSc4cccc(F)c4)c3F)c12
• InChI: InChI=1S/C22H18F3N5OS/c1-11(2)29-22-17-14(9-26-21(17)27-10-28-22)20(31)18-15(24)6-7-16(19(18)25)30-32-13-5-3-4-12(23)8-13/h3-11,30H,1-2H3,(H2,26,27,28,29)
• InChIKey: VMSCCVZFYYXFJF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 126731487) is [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NSc4cccc(F)c4)c3F)c12.

What is the InChIKey of [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is VMSCCVZFYYXFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-11(2)29-22-17-14(9-26-21(17)27-10-28-22)20(31)18-15(24)6-7-16(19(18)25)30-32-13-5-3-4-12(23)8-13/h3-11,30H,1-2H3,(H2,26,27,28,29).

What are the key properties of [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 457.48 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-difluoro-3-[(3-fluorophenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 126731487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).