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

C54H61ClF4N16 — CID 157290867

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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (PubChem CID 157290867) has the molecular formula C54H61ClF4N16 and a molecular weight of 1045.64 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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• PubChem CID: 157290867
• Molecular Formula: C54H61ClF4N16
• Molecular Weight: 1045.64 g/mol
• Exact Mass: 1044.49
• 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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
• SMILES: CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCN1CCN(c2ccc(N)nc2)CC1.CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
• InChI: InChI=1S/C27H30F2N8.C16H13ClF2N4.C11H18N4/c1-4-35-9-11-36(12-10-35)18-5-6-22(30-15-18)32-26-31-16-20(29)24(34-26)17-13-19(28)25-21(14-17)37-23(33-25)7-8-27(37,2)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;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10/h5-6,13-16H,4,7-12H2,1-3H3,(H,30,31,32,34);5-7H,3-4H2,1-2H3;3-4,9H,2,5-8H2,1H3,(H2,12,13)
• InChIKey: BAUBXEPAWGOVFW-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 163.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.64
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (CID 157290867) 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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is CC1(C)CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCN1CCN(c2ccc(N)nc2)CC1.CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

The InChIKey is BAUBXEPAWGOVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8.C16H13ClF2N4.C11H18N4/c1-4-35-9-11-36(12-10-35)18-5-6-22(30-15-18)32-26-31-16-20(29)24(34-26)17-13-19(28)25-21(14-17)37-23(33-25)7-8-27(37,2)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;1-2-14-5-7-15(8-6-14)10-3-4-11(12)13-9-10/h5-6,13-16H,4,7-12H2,1-3H3,(H,30,31,32,34);5-7H,3-4H2,1-2H3;3-4,9H,2,5-8H2,1H3,(H2,12,13).

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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?

7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine has a molecular weight of 1045.64 g/mol, XLogP of 9.65, 8 rotatable bonds, 2 hydrogen bond donors, and 16 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)pyridin-2-amine;N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 157290867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).