4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

C28H36FN7O2S — CID 118889455

About 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 118889455) has the molecular formula C28H36FN7O2S and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 118889455
• Molecular Formula: C28H36FN7O2S
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.26
• IUPAC Name: 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2
• InChI: InChI=1S/C28H36FN7O2S/c1-19-18-30-27(32-21-8-9-24(23(29)16-21)35-14-12-34(5)13-15-35)33-26(19)31-22-7-6-20-10-11-36(25(20)17-22)39(37,38)28(2,3)4/h6-9,16-18H,10-15H2,1-5H3,(H2,30,31,32,33)
• InChIKey: VAVUXBJDHMBDDT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 118889455) is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2.

What is the InChIKey of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is VAVUXBJDHMBDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O2S/c1-19-18-30-27(32-21-8-9-24(23(29)16-21)35-14-12-34(5)13-15-35)33-26(19)31-22-7-6-20-10-11-36(25(20)17-22)39(37,38)28(2,3)4/h6-9,16-18H,10-15H2,1-5H3,(H2,30,31,32,33).

What are the key properties of 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 553.71 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 118889455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).