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

C29H39N7O2S — CID 118889444

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

4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118889444) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 118889444
• Molecular Formula: C29H39N7O2S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2
• InChI: InChI=1S/C29H39N7O2S/c1-21-20-30-28(32-23-10-12-25(13-11-23)35-17-15-34(5)16-18-35)33-27(21)31-24-9-8-22-7-6-14-36(26(22)19-24)39(37,38)29(2,3)4/h8-13,19-20H,6-7,14-18H2,1-5H3,(H2,30,31,32,33)
• InChIKey: NJWDQVSVVUAWEF-UHFFFAOYSA-N
• XLogP: 4.90
• 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	549.75
LogP ≤ 5	4.90
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)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 118889444) is 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)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)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is NJWDQVSVVUAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-21-20-30-28(32-23-10-12-25(13-11-23)35-17-15-34(5)16-18-35)33-27(21)31-24-9-8-22-7-6-14-36(26(22)19-24)39(37,38)29(2,3)4/h8-13,19-20H,6-7,14-18H2,1-5H3,(H2,30,31,32,33).

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

4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 549.75 g/mol, XLogP of 4.90, 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)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118889444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).