4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine

C116H147Cl2FN22O9S4 — CID 161478268

About 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine

4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine (PubChem CID 161478268) has the molecular formula C116H147Cl2FN22O9S4 and a molecular weight of 2211.77 g/mol. Its IUPAC name is 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
• PubChem CID: 161478268
• Molecular Formula: C116H147Cl2FN22O9S4
• Molecular Weight: 2211.77 g/mol
• Exact Mass: 2209.00
• IUPAC Name: 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
• SMILES: CN1CCN(c2ccc(Nc3nc4c(c(Cc5ccc(Cl)c(CS(=O)(=O)C6CC6)c5)n3)COC4)cc2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2
• InChI: InChI=1S/C30H39FN6O2S.C30H40N6O2S.C28H32ClN5O3S.C28H36ClN5O2S/c1-21-20-32-29(33-24-10-11-27(25(31)19-24)36-15-13-35(5)14-16-36)34-26(21)17-22-8-9-23-7-6-12-37(28(23)18-22)40(38,39)30(2,3)4;1-22-21-31-29(32-25-10-12-26(13-11-25)35-17-15-34(5)16-18-35)33-27(22)19-23-8-9-24-7-6-14-36(28(24)20-23)39(37,38)30(2,3)4;1-33-10-12-34(13-11-33)22-5-3-21(4-6-22)30-28-31-26(24-16-37-17-27(24)32-28)15-19-2-9-25(29)20(14-19)18-38(35,36)23-7-8-23;1-20-18-30-27(31-23-7-9-24(10-8-23)34-14-12-33(5)13-15-34)32-26(20)17-21-6-11-25(29)22(16-21)19-37(35,36)28(2,3)4/h8-11,18-20H,6-7,12-17H2,1-5H3,(H,32,33,34);8-13,20-21H,6-7,14-19H2,1-5H3,(H,31,32,33);2-6,9,14,23H,7-8,10-13,15-18H2,1H3,(H,30,31,32);6-11,16,18H,12-15,17,19H2,1-5H3,(H,30,31,32)
• InChIKey: WDZUYDVVXBODSJ-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 329.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.77
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

The IUPAC name of 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine (CID 161478268) is 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine.

What is the SMILES notation for 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

The canonical SMILES for 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc4c(c(Cc5ccc(Cl)c(CS(=O)(=O)C6CC6)c5)n3)COC4)cc2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CCC2.

What is the InChIKey of 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

The InChIKey is WDZUYDVVXBODSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O2S.C30H40N6O2S.C28H32ClN5O3S.C28H36ClN5O2S/c1-21-20-32-29(33-24-10-11-27(25(31)19-24)36-15-13-35(5)14-16-36)34-26(21)17-22-8-9-23-7-6-12-37(28(23)18-22)40(38,39)30(2,3)4;1-22-21-31-29(32-25-10-12-26(13-11-25)35-17-15-34(5)16-18-35)33-27(22)19-23-8-9-24-7-6-14-36(28(24)20-23)39(37,38)30(2,3)4;1-33-10-12-34(13-11-33)22-5-3-21(4-6-22)30-28-31-26(24-16-37-17-27(24)32-28)15-19-2-9-25(29)20(14-19)18-38(35,36)23-7-8-23;1-20-18-30-27(31-23-7-9-24(10-8-23)34-14-12-33(5)13-15-34)32-26(20)17-21-6-11-25(29)22(16-21)19-37(35,36)28(2,3)4/h8-11,18-20H,6-7,12-17H2,1-5H3,(H,32,33,34);8-13,20-21H,6-7,14-19H2,1-5H3,(H,31,32,33);2-6,9,14,23H,7-8,10-13,15-18H2,1H3,(H,30,31,32);6-11,16,18H,12-15,17,19H2,1-5H3,(H,30,31,32).

What are the key properties of 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine has a molecular weight of 2211.77 g/mol, XLogP of 19.20, 27 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[4-chloro-3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 161478268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).