7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole

C57H66ClF4N15 — CID 157420494

About 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole

7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole (PubChem CID 157420494) has the molecular formula C57H66ClF4N15 and a molecular weight of 1072.70 g/mol. Its IUPAC name is 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole
• PubChem CID: 157420494
• Molecular Formula: C57H66ClF4N15
• Molecular Weight: 1072.70 g/mol
• Exact Mass: 1071.53
• IUPAC Name: 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole
• SMILES: CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCN1CCN(Cc2ccc(Cc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CCN1CCN(Cc2ccc(N)nc2)CC1
• InChI: InChI=1S/C29H33F2N7.C16H13ClF2N4.C12H20N4/c1-4-36-9-11-37(12-10-36)18-19-5-6-21(32-16-19)15-25-33-17-23(31)27(34-25)20-13-22(30)28-24(14-20)38-26(35-28)7-8-29(38,2)3;1-16(2)4-3-12-21-14-9(18)5-8(6-11(14)23(12)16)13-10(19)7-20-15(17)22-13;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h5-6,13-14,16-17H,4,7-12,15,18H2,1-3H3;5-7H,3-4H2,1-2H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
• InChIKey: BPIPZVWJFICYCL-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 151.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.70
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole?

The IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole (CID 157420494) is 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole.

What is the SMILES notation for 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole?

The canonical SMILES for 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole is CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCN1CCN(Cc2ccc(Cc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CCN1CCN(Cc2ccc(N)nc2)CC1.

What is the InChIKey of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole?

The InChIKey is BPIPZVWJFICYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7.C16H13ClF2N4.C12H20N4/c1-4-36-9-11-37(12-10-36)18-19-5-6-21(32-16-19)15-25-33-17-23(31)27(34-25)20-13-22(30)28-24(14-20)38-26(35-28)7-8-29(38,2)3;1-16(2)4-3-12-21-14-9(18)5-8(6-11(14)23(12)16)13-10(19)7-20-15(17)22-13;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h5-6,13-14,16-17H,4,7-12,15,18H2,1-3H3;5-7H,3-4H2,1-2H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14).

What are the key properties of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole?

7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole has a molecular weight of 1072.70 g/mol, XLogP of 9.48, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;7-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 157420494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).