[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone

C24H20F3N5OS — CID 123166321

About [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone

[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone (PubChem CID 123166321) has the molecular formula C24H20F3N5OS and a molecular weight of 483.52 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone
• PubChem CID: 123166321
• Molecular Formula: C24H20F3N5OS
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.13
• IUPAC Name: [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone
• SMILES: Cc1c(F)cccc1SNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F
• InChI: InChI=1S/C24H20F3N5OS/c1-12-15(25)3-2-4-18(12)34-32-17-8-7-16(26)20(21(17)27)22(33)14-10-29-24-19(14)23(30-11-31-24)28-9-13-5-6-13/h2-4,7-8,10-11,13,32H,5-6,9H2,1H3,(H2,28,29,30,31)
• InChIKey: NAICYVPRCMFUBG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	5.86
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 [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone?

The IUPAC name of [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone (CID 123166321) is [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone.

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

The canonical SMILES for [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone is Cc1c(F)cccc1SNc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.

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

The InChIKey is NAICYVPRCMFUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5OS/c1-12-15(25)3-2-4-18(12)34-32-17-8-7-16(26)20(21(17)27)22(33)14-10-29-24-19(14)23(30-11-31-24)28-9-13-5-6-13/h2-4,7-8,10-11,13,32H,5-6,9H2,1H3,(H2,28,29,30,31).

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

[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone has a molecular weight of 483.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfanylamino]phenyl]methanone is sourced from PubChem (CID 123166321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).