[2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C24H25F5N6OS — CID 126731431

About [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 126731431) has the molecular formula C24H25F5N6OS and a molecular weight of 540.56 g/mol. Its IUPAC name is [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 126731431
• Molecular Formula: C24H25F5N6OS
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.17
• IUPAC Name: [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CN(C)CCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NSC4C=CC(C(F)(F)F)CC4)c3F)c12
• InChI: InChI=1S/C24H25F5N6OS/c1-35(2)10-9-30-22-18-15(11-31-23(18)33-12-32-22)21(36)19-16(25)7-8-17(20(19)26)34-37-14-5-3-13(4-6-14)24(27,28)29/h3,5,7-8,11-14,34H,4,6,9-10H2,1-2H3,(H2,30,31,32,33)
• InChIKey: IXPORNMYAUWUFU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 126731431) is [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN(C)CCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NSC4C=CC(C(F)(F)F)CC4)c3F)c12.

What is the InChIKey of [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is IXPORNMYAUWUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N6OS/c1-35(2)10-9-30-22-18-15(11-31-23(18)33-12-32-22)21(36)19-16(25)7-8-17(20(19)26)34-37-14-5-3-13(4-6-14)24(27,28)29/h3,5,7-8,11-14,34H,4,6,9-10H2,1-2H3,(H2,30,31,32,33).

What are the key properties of [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 540.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-difluoro-3-[[4-(trifluoromethyl)cyclohex-2-en-1-yl]sulfanylamino]phenyl]-[4-[2-(dimethylamino)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 126731431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).