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

C84H97ClF6N24 — CID 158975309

IUPAC7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
SMILESCC1(C)Cc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n2C1.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1
InChIInChI=1S/2C28H32F2N8.C16H13ClF2N4.C12H20N4/c2*1-4-36-7-9-37(10-8-36)16-18-5-6-23(31-14-18)33-27-32-15-21(30)25(35-27)19-11-20(29)26-22(12-19)38-17-28(2,3)13-24(38)34-26;1-16(2)5-12-21-14-9(18)3-8(4-11(14)23(12)7-16)13-10(19)6-20-15(17)22-13;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5-6,11-12,14-15H,4,7-10,13,16-17H2,1-3H3,(H,31,32,33,35);3-4,6H,5,7H2,1-2H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyJOHXXZGRKZURCY-UHFFFAOYSA-N
MW1592.31 g/mol
LogP14.07
Rot. Bonds16

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

7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) (PubChem CID 158975309) has the molecular formula C84H97ClF6N24 and a molecular weight of 1592.31 g/mol. Its IUPAC name is 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine).

Molecular Properties

Compound Name7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
PubChem CID158975309
Molecular FormulaC84H97ClF6N24
Molecular Weight1592.31 g/mol
Exact Mass1590.79
IUPAC Name7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
SMILESCC1(C)Cc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n2C1.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1
InChIInChI=1S/2C28H32F2N8.C16H13ClF2N4.C12H20N4/c2*1-4-36-7-9-37(10-8-36)16-18-5-6-23(31-14-18)33-27-32-15-21(30)25(35-27)19-11-20(29)26-22(12-19)38-17-28(2,3)13-24(38)34-26;1-16(2)5-12-21-14-9(18)3-8(4-11(14)23(12)7-16)13-10(19)6-20-15(17)22-13;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5-6,11-12,14-15H,4,7-10,13,16-17H2,1-3H3,(H,31,32,33,35);3-4,6H,5,7H2,1-2H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyJOHXXZGRKZURCY-UHFFFAOYSA-N
XLogP14.07
TPSA238.99 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.31
LogP ≤ 514.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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

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Related Compounds

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122657605
US10696678, Example 27
CID 122657629
5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102589
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 129102611
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657632
6-(1-ethylpiperidin-4-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114343
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-(1-propan-2-ylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114458
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114467
N-[5-[(4-ethylpiperazin-1-yl)methyl]-6-methyl-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 129102568
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 129102571
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102574

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
The IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) (CID 158975309) is 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-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-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
The canonical SMILES for 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) is CC1(C)Cc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n2C1.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1.
What is the InChIKey of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
The InChIKey is JOHXXZGRKZURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H32F2N8.C16H13ClF2N4.C12H20N4/c2*1-4-36-7-9-37(10-8-36)16-18-5-6-23(31-14-18)33-27-32-15-21(30)25(35-27)19-11-20(29)26-22(12-19)38-17-28(2,3)13-24(38)34-26;1-16(2)5-12-21-14-9(18)3-8(4-11(14)23(12)7-16)13-10(19)6-20-15(17)22-13;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5-6,11-12,14-15H,4,7-10,13,16-17H2,1-3H3,(H,31,32,33,35);3-4,6H,5,7H2,1-2H3;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-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) has a molecular weight of 1592.31 g/mol, XLogP of 14.07, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) is sourced from PubChem (CID 158975309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).