N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide

C30H35FN8O4S — CID 166669710

About N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide

N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide (PubChem CID 166669710) has the molecular formula C30H35FN8O4S and a molecular weight of 622.73 g/mol. Its IUPAC name is N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide
• PubChem CID: 166669710
• Molecular Formula: C30H35FN8O4S
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.25
• IUPAC Name: N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide
• SMILES: CCC(C(=O)Nc1nccc2c(-c3nc(Nc4cccc(OSOC)c4F)ncc3C)c[nH]c12)N1CCN(C2COC2)CC1
• InChI: InChI=1S/C30H35FN8O4S/c1-4-23(39-12-10-38(11-13-39)19-16-42-17-19)29(40)37-28-27-20(8-9-32-28)21(15-33-27)26-18(2)14-34-30(36-26)35-22-6-5-7-24(25(22)31)43-44-41-3/h5-9,14-15,19,23,33H,4,10-13,16-17H2,1-3H3,(H,32,37,40)(H,34,35,36)
• InChIKey: GGBDRXZQERJEQQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 129.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide?

The IUPAC name of N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide (CID 166669710) is N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide.

What is the SMILES notation for N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide?

The canonical SMILES for N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide is CCC(C(=O)Nc1nccc2c(-c3nc(Nc4cccc(OSOC)c4F)ncc3C)c[nH]c12)N1CCN(C2COC2)CC1.

What is the InChIKey of N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide?

The InChIKey is GGBDRXZQERJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O4S/c1-4-23(39-12-10-38(11-13-39)19-16-42-17-19)29(40)37-28-27-20(8-9-32-28)21(15-33-27)26-18(2)14-34-30(36-26)35-22-6-5-7-24(25(22)31)43-44-41-3/h5-9,14-15,19,23,33H,4,10-13,16-17H2,1-3H3,(H,32,37,40)(H,34,35,36).

What are the key properties of N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide?

N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide has a molecular weight of 622.73 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-fluoro-3-methoxysulfanyloxyanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-[4-(oxetan-3-yl)piperazin-1-yl]butanamide is sourced from PubChem (CID 166669710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).