6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C112H132BF8N31O5S — CID 158557460

About 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine

6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 158557460) has the molecular formula C112H132BF8N31O5S and a molecular weight of 2187.36 g/mol. Its IUPAC name is 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 158557460
• Molecular Formula: C112H132BF8N31O5S
• Molecular Weight: 2187.36 g/mol
• Exact Mass: 2186.07
• IUPAC Name: 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC(C)(C)N)C5)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC=NO)C5)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCC(B(O)O)CC4)C5)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=O)C5)ncc3F)cc2n1C(C)(C)C
• InChI: InChI=1S/C31H39BF2N8O2.C28H34F2N8.C27H31F2N7O2S.C26H28F2N8O/c1-19-36-29-23(33)15-21(16-26(29)42(19)31(2,3)4)28-24(34)17-35-30(39-28)38-27-6-5-20-18-41(12-9-25(20)37-27)14-13-40-10-7-22(8-11-40)32(43)44;1-16-33-25-19(29)11-18(12-22(25)38(16)27(2,3)4)24-20(30)13-32-26(36-24)35-23-8-7-17-14-37(15-28(5,6)31)10-9-21(17)34-23;1-16-31-25-19(28)12-18(13-22(25)36(16)27(2,3)4)24-20(29)14-30-26(34-24)33-23-7-6-17-15-35(9-8-21(17)32-23)10-11-39(5,37)38;1-15-31-24-18(27)11-17(12-21(24)36(15)26(2,3)4)23-19(28)13-29-25(34-23)33-22-6-5-16-14-35(10-8-30-37)9-7-20(16)32-22/h5-6,15-17,22,43-44H,7-14,18H2,1-4H3,(H,35,37,38,39);7-8,11-13H,9-10,14-15,31H2,1-6H3,(H,32,34,35,36);6-7,12-14H,8-11,15H2,1-5H3,(H,30,32,33,34);5-6,8,11-13,37H,7,9-10,14H2,1-4H3,(H,29,32,33,34)
• InChIKey: HQLSZDWQSWVKMI-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 423.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.36
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 158557460) is 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC(C)(C)N)C5)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC=NO)C5)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN4CCC(B(O)O)CC4)C5)ncc3F)cc2n1C(C)(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=O)C5)ncc3F)cc2n1C(C)(C)C.

What is the InChIKey of 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is HQLSZDWQSWVKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BF2N8O2.C28H34F2N8.C27H31F2N7O2S.C26H28F2N8O/c1-19-36-29-23(33)15-21(16-26(29)42(19)31(2,3)4)28-24(34)17-35-30(39-28)38-27-6-5-20-18-41(12-9-25(20)37-27)14-13-40-10-7-22(8-11-40)32(43)44;1-16-33-25-19(29)11-18(12-22(25)38(16)27(2,3)4)24-20(30)13-32-26(36-24)35-23-8-7-17-14-37(15-28(5,6)31)10-9-21(17)34-23;1-16-31-25-19(28)12-18(13-22(25)36(16)27(2,3)4)24-20(29)14-30-26(34-24)33-23-7-6-17-15-35(9-8-21(17)32-23)10-11-39(5,37)38;1-15-31-24-18(27)11-17(12-21(24)36(15)26(2,3)4)23-19(28)13-29-25(34-23)33-22-6-5-16-14-35(10-8-30-37)9-7-20(16)32-22/h5-6,15-17,22,43-44H,7-14,18H2,1-4H3,(H,35,37,38,39);7-8,11-13H,9-10,14-15,31H2,1-6H3,(H,32,34,35,36);6-7,12-14H,8-11,15H2,1-5H3,(H,30,32,33,34);5-6,8,11-13,37H,7,9-10,14H2,1-4H3,(H,29,32,33,34).

What are the key properties of 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 2187.36 g/mol, XLogP of 18.51, 23 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-2-methylpropyl)-N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine;N-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethylidene]hydroxylamine;[1-[2-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]piperidin-4-yl]boronic acid;N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 158557460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).