CID 163567627

C172H126ClF38N55O5 — CID 163567627

About CID 163567627

CID 163567627 (PubChem CID 163567627) has the molecular formula C172H126ClF38N55O5 and a molecular weight of 3801.00 g/mol. Its IUPAC name is 2-(6-chloro-2-ethylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: CID 163567627
• PubChem CID: 163567627
• Molecular Formula: C172H126ClF38N55O5
• Molecular Weight: 3801.00 g/mol
• Exact Mass: 3799.04
• IUPAC Name: 2-(6-chloro-2-ethylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
• SMILES: CCC1=NC2=CC=CC=C2N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N.CCC1=NC2=C(N1C3=NC(=CC(=N3)NC4=CC=C(C=C4)C(F)(F)F)N)C=C(C=N2)Cl.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)OC(F)F)F)N)C=C(C=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC(=C(C=C4)OC(F)F)F)F)N)C=C(C=C2)F.CC1=NC2=CC=CC=C2N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)OC(F)F)F)N.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=CC(=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)OC(F)F)F)N)C=CC(=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC(=C(C=C4)OC(F)F)F)F)N)C=CC(=C2)F
• InChI: InChI=1S/C20H16F4N6.C19H15ClF3N7.2C19H13F5N6O.2C19H13F5N6.2C19H14F4N6O.C19H15F3N6O/c1-2-15-27-13-5-3-4-6-14(13)30(15)19-28-17(25)16(21)18(29-19)26-12-9-7-11(8-10-12)20(22,23)24;1-2-16-29-17-13(7-11(20)9-25-17)30(16)18-27-14(24)8-15(28-18)26-12-5-3-10(4-6-12)19(21,22)23;1-8-26-12-6-9(20)2-4-13(12)30(8)19-28-16(25)15(22)17(29-19)27-10-3-5-14(11(21)7-10)31-18(23)24;1-8-26-12-4-2-9(20)6-13(12)30(8)19-28-16(25)15(22)17(29-19)27-10-3-5-14(11(21)7-10)31-18(23)24;1-9-26-13-8-11(20)4-7-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24;1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24;1-9-25-13-8-10(20)2-7-14(13)29(9)19-27-16(24)15(21)17(28-19)26-11-3-5-12(6-4-11)30-18(22)23;1-9-25-13-7-2-10(20)8-14(13)29(9)19-27-16(24)15(21)17(28-19)26-11-3-5-12(6-4-11)30-18(22)23;1-10-24-13-4-2-3-5-14(13)28(10)19-26-16(23)15(20)17(27-19)25-11-6-8-12(9-7-11)29-18(21)22/h3-10H,2H2,1H3,(H3,25,26,28,29);3-9H,2H2,1H3,(H3,24,26,27,28);2*2-7,18H,1H3,(H3,25,27,28,29);2*2-8H,1H3,(H3,25,27,28,29);2*2-8,18H,1H3,(H3,24,26,27,28);2-9,18H,1H3,(H3,23,25,26,27)
• InChIKey: FWODILVSXFVNQH-UHFFFAOYSA-N
• XLogP: —
• TPSA: 794.00 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 89
• Rotatable Bonds: 39
• Heavy Atoms: 271
• Complexity: 5210

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3801.00
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	89

Frequently Asked Questions

What is the IUPAC name of CID 163567627?

The IUPAC name of CID 163567627 (CID 163567627) is 2-(6-chloro-2-ethylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for CID 163567627?

The canonical SMILES for CID 163567627 is CCC1=NC2=CC=CC=C2N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N.CCC1=NC2=C(N1C3=NC(=CC(=N3)NC4=CC=C(C=C4)C(F)(F)F)N)C=C(C=N2)Cl.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=C(C=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)OC(F)F)F)N)C=C(C=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC(=C(C=C4)OC(F)F)F)F)N)C=C(C=C2)F.CC1=NC2=CC=CC=C2N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)OC(F)F)F)N.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)C(F)(F)F)F)N)C=CC(=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC=C(C=C4)OC(F)F)F)N)C=CC(=C2)F.CC1=NC2=C(N1C3=NC(=C(C(=N3)NC4=CC(=C(C=C4)OC(F)F)F)F)N)C=CC(=C2)F.

What is the InChIKey of CID 163567627?

The InChIKey is FWODILVSXFVNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6.C19H15ClF3N7.2C19H13F5N6O.2C19H13F5N6.2C19H14F4N6O.C19H15F3N6O/c1-2-15-27-13-5-3-4-6-14(13)30(15)19-28-17(25)16(21)18(29-19)26-12-9-7-11(8-10-12)20(22,23)24;1-2-16-29-17-13(7-11(20)9-25-17)30(16)18-27-14(24)8-15(28-18)26-12-5-3-10(4-6-12)19(21,22)23;1-8-26-12-6-9(20)2-4-13(12)30(8)19-28-16(25)15(22)17(29-19)27-10-3-5-14(11(21)7-10)31-18(23)24;1-8-26-12-4-2-9(20)6-13(12)30(8)19-28-16(25)15(22)17(29-19)27-10-3-5-14(11(21)7-10)31-18(23)24;1-9-26-13-8-11(20)4-7-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24;1-9-26-13-7-4-11(20)8-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24;1-9-25-13-8-10(20)2-7-14(13)29(9)19-27-16(24)15(21)17(28-19)26-11-3-5-12(6-4-11)30-18(22)23;1-9-25-13-7-2-10(20)8-14(13)29(9)19-27-16(24)15(21)17(28-19)26-11-3-5-12(6-4-11)30-18(22)23;1-10-24-13-4-2-3-5-14(13)28(10)19-26-16(23)15(20)17(27-19)25-11-6-8-12(9-7-11)29-18(21)22/h3-10H,2H2,1H3,(H3,25,26,28,29);3-9H,2H2,1H3,(H3,24,26,27,28);2*2-7,18H,1H3,(H3,25,27,28,29);2*2-8H,1H3,(H3,25,27,28,29);2*2-8,18H,1H3,(H3,24,26,27,28);2-9,18H,1H3,(H3,23,25,26,27).

What are the key properties of CID 163567627?

CID 163567627 has a molecular weight of 3801.00 g/mol, XLogP of not available, 39 rotatable bonds, 18 hydrogen bond donors, and 89 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163567627 is sourced from PubChem (CID 163567627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).