N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C38H35F2N5O5S — CID 155674635

About N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 155674635) has the molecular formula C38H35F2N5O5S and a molecular weight of 711.79 g/mol. Its IUPAC name is N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 155674635
• Molecular Formula: C38H35F2N5O5S
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.23
• IUPAC Name: N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2c1cc(-c1ccc(OCCCN)cc1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C38H35F2N5O5S/c1-23-30(19-26(39)20-33(23)44-37(46)29-15-12-25(18-32(29)40)38(2,3)47)35-31-21-34(24-10-13-27(14-11-24)50-17-7-16-41)45(36(31)43-22-42-35)51(48,49)28-8-5-4-6-9-28/h4-6,8-15,18-22,47H,7,16-17,41H2,1-3H3,(H,44,46)
• InChIKey: KVJJZJJINKZXSS-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 149.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 155674635) is N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)O)cc2F)cc(F)cc1-c1ncnc2c1cc(-c1ccc(OCCCN)cc1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is KVJJZJJINKZXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F2N5O5S/c1-23-30(19-26(39)20-33(23)44-37(46)29-15-12-25(18-32(29)40)38(2,3)47)35-31-21-34(24-10-13-27(14-11-24)50-17-7-16-41)45(36(31)43-22-42-35)51(48,49)28-8-5-4-6-9-28/h4-6,8-15,18-22,47H,7,16-17,41H2,1-3H3,(H,44,46).

What are the key properties of N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 711.79 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-(3-aminopropoxy)phenyl]-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 155674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).