7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine

C84H97ClF6N24 — CID 158269530

IUPAC7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine
SMILESCCC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21.CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21.CCN1CCN(Cc2ccc(N)nc2)CC1
InChIInChI=1S/2C28H32F2N8.C16H13ClF2N4.C12H20N4/c2*1-3-20-6-8-25-34-27-21(29)13-19(14-23(27)38(20)25)26-22(30)16-32-28(35-26)33-24-7-5-18(15-31-24)17-37-11-9-36(4-2)10-12-37;1-2-9-3-4-13-21-15-10(18)5-8(6-12(15)23(9)13)14-11(19)7-20-16(17)22-14;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5,7,13-16,20H,3-4,6,8-12,17H2,1-2H3,(H,31,32,33,35);5-7,9H,2-4H2,1H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyGIVWGSREFSFXKD-UHFFFAOYSA-N
MW1592.31 g/mol
LogP15.01
Rot. Bonds19

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

7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine (PubChem CID 158269530) 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)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine
PubChem CID158269530
Molecular FormulaC84H97ClF6N24
Molecular Weight1592.31 g/mol
Exact Mass1590.79
IUPAC Name7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine
SMILESCCC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21.CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21.CCN1CCN(Cc2ccc(N)nc2)CC1
InChIInChI=1S/2C28H32F2N8.C16H13ClF2N4.C12H20N4/c2*1-3-20-6-8-25-34-27-21(29)13-19(14-23(27)38(20)25)26-22(30)16-32-28(35-26)33-24-7-5-18(15-31-24)17-37-11-9-36(4-2)10-12-37;1-2-9-3-4-13-21-15-10(18)5-8(6-12(15)23(9)13)14-11(19)7-20-16(17)22-14;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5,7,13-16,20H,3-4,6,8-12,17H2,1-2H3,(H,31,32,33,35);5-7,9H,2-4H2,1H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyGIVWGSREFSFXKD-UHFFFAOYSA-N
XLogP15.01
TPSA238.99 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.31
LogP ≤ 515.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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

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Related Compounds

Abemaciclib
CID 46220502
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-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine
CID 122667249
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
CID 122667319
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
CID 122667321
6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
CID 122667328
N-[5-[(4-cyclopentylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
CID 122667329

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
The IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine (CID 158269530) is 7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for 7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine is CCC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21.CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21.CCN1CCN(Cc2ccc(N)nc2)CC1.
What is the InChIKey of 7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
The InChIKey is GIVWGSREFSFXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H32F2N8.C16H13ClF2N4.C12H20N4/c2*1-3-20-6-8-25-34-27-21(29)13-19(14-23(27)38(20)25)26-22(30)16-32-28(35-26)33-24-7-5-18(15-31-24)17-37-11-9-36(4-2)10-12-37;1-2-9-3-4-13-21-15-10(18)5-8(6-12(15)23(9)13)14-11(19)7-20-16(17)22-14;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5,7,13-16,20H,3-4,6,8-12,17H2,1-2H3,(H,31,32,33,35);5-7,9H,2-4H2,1H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14).
What are the key properties of 7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
7-(2-chloro-5-fluoropyrimidin-4-yl)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine has a molecular weight of 1592.31 g/mol, XLogP of 15.01, 19 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)-1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine);5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 158269530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).