(2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C57H64F4N16O — CID 157436972

About (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

(2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 157436972) has the molecular formula C57H64F4N16O and a molecular weight of 1065.24 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 157436972
• Molecular Formula: C57H64F4N16O
• Molecular Weight: 1065.24 g/mol
• Exact Mass: 1064.54
• IUPAC Name: (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@@H](O)CN(C)C)C5)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@H]4CCCN4C)C5)ncc3F)cc2n1C1CC1
• InChI: InChI=1S/C29H32F2N8.C28H32F2N8O/c1-17-33-28-22(30)12-19(13-25(28)39(17)20-6-7-20)27-23(31)14-32-29(36-27)35-26-8-5-18-15-38(11-9-24(18)34-26)16-21-4-3-10-37(21)2;1-16-32-27-21(29)10-18(11-24(27)38(16)19-5-6-19)26-22(30)12-31-28(35-26)34-25-7-4-17-13-37(9-8-23(17)33-25)15-20(39)14-36(2)3/h5,8,12-14,20-21H,3-4,6-7,9-11,15-16H2,1-2H3,(H,32,34,35,36);4,7,10-12,19-20,39H,5-6,8-9,13-15H2,1-3H3,(H,31,33,34,35)/t21-;20-/m10/s1
• InChIKey: BRFKLSJOAICYLP-VZEGLQJZSA-N
• XLogP: 8.84
• TPSA: 170.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.24
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 157436972) is (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@@H](O)CN(C)C)C5)ncc3F)cc2n1C1CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@H]4CCCN4C)C5)ncc3F)cc2n1C1CC1.

What is the InChIKey of (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is BRFKLSJOAICYLP-VZEGLQJZSA-N. The full InChI is InChI=1S/C29H32F2N8.C28H32F2N8O/c1-17-33-28-22(30)12-19(13-25(28)39(17)20-6-7-20)27-23(31)14-32-29(36-27)35-26-8-5-18-15-38(11-9-24(18)34-26)16-21-4-3-10-37(21)2;1-16-32-27-21(29)10-18(11-24(27)38(16)19-5-6-19)26-22(30)12-31-28(35-26)34-25-7-4-17-13-37(9-8-23(17)33-25)15-20(39)14-36(2)3/h5,8,12-14,20-21H,3-4,6-7,9-11,15-16H2,1-2H3,(H,32,34,35,36);4,7,10-12,19-20,39H,5-6,8-9,13-15H2,1-3H3,(H,31,33,34,35)/t21-;20-/m10/s1.

What are the key properties of (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

(2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 1065.24 g/mol, XLogP of 8.84, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-2-ol;N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 157436972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).