4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

C29H38FN7O2S — CID 118889631

About 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 118889631) has the molecular formula C29H38FN7O2S and a molecular weight of 567.74 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-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-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 118889631
• Molecular Formula: C29H38FN7O2S
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.28
• IUPAC Name: 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-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)CCC2
• InChI: InChI=1S/C29H38FN7O2S/c1-20-19-31-28(33-22-10-11-25(24(30)17-22)36-15-13-35(5)14-16-36)34-27(20)32-23-9-8-21-7-6-12-37(26(21)18-23)40(38,39)29(2,3)4/h8-11,17-19H,6-7,12-16H2,1-5H3,(H2,31,32,33,34)
• InChIKey: JBUFVPCFJHBZHV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	5.04
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-3,4-dihydro-2H-quinolin-7-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-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 118889631) is 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-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-3,4-dihydro-2H-quinolin-7-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-3,4-dihydro-2H-quinolin-7-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)CCC2.

What is the InChIKey of 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is JBUFVPCFJHBZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O2S/c1-20-19-31-28(33-22-10-11-25(24(30)17-22)36-15-13-35(5)14-16-36)34-27(20)32-23-9-8-21-7-6-12-37(26(21)18-23)40(38,39)29(2,3)4/h8-11,17-19H,6-7,12-16H2,1-5H3,(H2,31,32,33,34).

What are the key properties of 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?

4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 567.74 g/mol, XLogP of 5.04, 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-3,4-dihydro-2H-quinolin-7-yl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 118889631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).