N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C57H66F4N16S — CID 130196964

About N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 130196964) has the molecular formula C57H66F4N16S and a molecular weight of 1083.33 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 130196964
• Molecular Formula: C57H66F4N16S
• Molecular Weight: 1083.33 g/mol
• Exact Mass: 1082.53
• IUPAC Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCNCc4nc(Nc6ccc7c(n6)CCN(CCN6CCSCC6)C7)nc(-c6cc(F)c7nc(C)n(C(C)(C)C)c7c6)c4F)C5)ncc3F)cc2n1C(C)(C)C
• InChI: InChI=1S/C57H66F4N16S/c1-33-64-52-39(58)25-37(27-45(52)76(33)56(3,4)5)50-41(60)29-63-54(71-50)69-47-11-9-35-31-74(16-13-42(35)66-47)18-15-62-30-44-49(61)51(38-26-40(59)53-46(28-38)77(34(2)65-53)57(6,7)8)72-55(68-44)70-48-12-10-36-32-75(17-14-43(36)67-48)20-19-73-21-23-78-24-22-73/h9-12,25-29,62H,13-24,30-32H2,1-8H3,(H,63,66,69,71)(H,67,68,70,72)
• InChIKey: VKKSMJSJGAWHSV-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 158.79 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	1083.33
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 130196964) is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCNCc4nc(Nc6ccc7c(n6)CCN(CCN6CCSCC6)C7)nc(-c6cc(F)c7nc(C)n(C(C)(C)C)c7c6)c4F)C5)ncc3F)cc2n1C(C)(C)C.

What is the InChIKey of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is VKKSMJSJGAWHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66F4N16S/c1-33-64-52-39(58)25-37(27-45(52)76(33)56(3,4)5)50-41(60)29-63-54(71-50)69-47-11-9-35-31-74(16-13-42(35)66-47)18-15-62-30-44-49(61)51(38-26-40(59)53-46(28-38)77(34(2)65-53)57(6,7)8)72-55(68-44)70-48-12-10-36-32-75(17-14-43(36)67-48)20-19-73-21-23-78-24-22-73/h9-12,25-29,62H,13-24,30-32H2,1-8H3,(H,63,66,69,71)(H,67,68,70,72).

What are the key properties of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 1083.33 g/mol, XLogP of 9.82, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[[6-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-2-[[6-(2-thiomorpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]amino]pyrimidin-4-yl]methylamino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 130196964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).