2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H38FN9O3S — CID 175424593

About 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175424593) has the molecular formula C32H38FN9O3S and a molecular weight of 647.78 g/mol. Its IUPAC name is 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 175424593
• Molecular Formula: C32H38FN9O3S
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.28
• IUPAC Name: 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3cccc4ccn(S(C)(=O)=O)c34)c3cc[nH]c3n2)cc(F)c1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H38FN9O3S/c1-39-15-17-40(18-16-39)23-9-12-41(13-10-23)29-25(33)19-22(20-27(29)45-2)35-32-37-30-24(7-11-34-30)31(38-32)36-26-6-4-5-21-8-14-42(28(21)26)46(3,43)44/h4-8,11,14,19-20,23H,9-10,12-13,15-18H2,1-3H3,(H3,34,35,36,37,38)
• InChIKey: WJJQNNYDXYXCSA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 123.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175424593) is 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3cccc4ccn(S(C)(=O)=O)c34)c3cc[nH]c3n2)cc(F)c1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is WJJQNNYDXYXCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O3S/c1-39-15-17-40(18-16-39)23-9-12-41(13-10-23)29-25(33)19-22(20-27(29)45-2)35-32-37-30-24(7-11-34-30)31(38-32)36-26-6-4-5-21-8-14-42(28(21)26)46(3,43)44/h4-8,11,14,19-20,23H,9-10,12-13,15-18H2,1-3H3,(H3,34,35,36,37,38).

What are the key properties of 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 647.78 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-fluoro-5-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonylindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175424593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).