2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide

C85H95F6IN24O8 — CID 158319716

About 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide

2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide (PubChem CID 158319716) has the molecular formula C85H95F6IN24O8 and a molecular weight of 1821.75 g/mol. Its IUPAC name is 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide.

Molecular Properties

• Compound Name: 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide
• PubChem CID: 158319716
• Molecular Formula: C85H95F6IN24O8
• Molecular Weight: 1821.75 g/mol
• Exact Mass: 1820.67
• IUPAC Name: 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide
• SMILES: C=C1N=c2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc2=[N+]1C(C)C.CC(C)(C)OC(=O)NCC(=O)O.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN)C5)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CNC(=O)OC(C)(C)C)C5)ncc3F)cc2n1C(C)C.[I-]
• InChI: InChI=1S/C30H34F2N8O3.C25H26F2N8O.C23H22F2N7.C7H13NO4.HI/c1-16(2)40-17(3)35-27-20(31)11-19(12-23(27)40)26-21(32)13-33-28(38-26)37-24-8-7-18-15-39(10-9-22(18)36-24)25(41)14-34-29(42)43-30(4,5)6;1-13(2)35-14(3)30-24-17(26)8-16(9-20(24)35)23-18(27)11-29-25(33-23)32-21-5-4-15-12-34(22(36)10-28)7-6-19(15)31-21;1-12(2)32-13(3)28-22-16(24)8-15(9-19(22)32)21-17(25)11-27-23(31-21)30-20-5-4-14-10-26-7-6-18(14)29-20;1-7(2,3)12-6(11)8-4-5(9)10;/h7-8,11-13,16H,9-10,14-15H2,1-6H3,(H,34,42)(H,33,36,37,38);4-5,8-9,11,13H,6-7,10,12,28H2,1-3H3,(H,29,31,32,33);4-5,8-9,11-12,26H,3,6-7,10H2,1-2H3,(H,27,29,30,31);4H2,1-3H3,(H,8,11)(H,9,10);1H/q;;+1;;/p-1
• InChIKey: WCJJOXHNTPGNCC-UHFFFAOYSA-M
• XLogP: 8.66
• TPSA: 395.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1821.75
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide?

The IUPAC name of 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide (CID 158319716) is 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide.

What is the SMILES notation for 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide?

The canonical SMILES for 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide is C=C1N=c2c(F)cc(-c3nc(Nc4ccc5c(n4)CCNC5)ncc3F)cc2=[N+]1C(C)C.CC(C)(C)OC(=O)NCC(=O)O.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN)C5)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CNC(=O)OC(C)(C)C)C5)ncc3F)cc2n1C(C)C.[I-].

What is the InChIKey of 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide?

The InChIKey is WCJJOXHNTPGNCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34F2N8O3.C25H26F2N8O.C23H22F2N7.C7H13NO4.HI/c1-16(2)40-17(3)35-27-20(31)11-19(12-23(27)40)26-21(32)13-33-28(38-26)37-24-8-7-18-15-39(10-9-22(18)36-24)25(41)14-34-29(42)43-30(4,5)6;1-13(2)35-14(3)30-24-17(26)8-16(9-20(24)35)23-18(27)11-29-25(33-23)32-21-5-4-15-12-34(22(36)10-28)7-6-19(15)31-21;1-12(2)32-13(3)28-22-16(24)8-15(9-19(22)32)21-17(25)11-27-23(31-21)30-20-5-4-14-10-26-7-6-18(14)29-20;1-7(2,3)12-6(11)8-4-5(9)10;/h7-8,11-13,16H,9-10,14-15H2,1-6H3,(H,34,42)(H,33,36,37,38);4-5,8-9,11,13H,6-7,10,12,28H2,1-3H3,(H,29,31,32,33);4-5,8-9,11-12,26H,3,6-7,10H2,1-2H3,(H,27,29,30,31);4H2,1-3H3,(H,8,11)(H,9,10);1H/q;;+1;;/p-1.

What are the key properties of 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide?

2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide has a molecular weight of 1821.75 g/mol, XLogP of 8.66, 17 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;tert-butyl N-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl]carbamate;N-[5-fluoro-4-(7-fluoro-2-methylidene-3-propan-2-ylbenzimidazol-3-ium-5-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;iodide is sourced from PubChem (CID 158319716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).