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

C81H88ClF6N21 — CID 157136717

IUPAC7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
SMILESCC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCN1CCC(c2ccc(N)nc2)CC1.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIInChI=1S/2C27H29F2N7.C15H11ClF2N4.C12H19N3/c2*1-3-35-10-8-17(9-11-35)18-5-6-23(30-14-18)32-27-31-15-21(29)25(34-27)19-12-20(28)26-22(13-19)36-16(2)4-7-24(36)33-26;1-7-2-3-12-20-14-9(17)4-8(5-11(14)22(7)12)13-10(18)6-19-15(16)21-13;1-2-15-7-5-10(6-8-15)11-3-4-12(13)14-9-11/h2*5-6,12-17H,3-4,7-11H2,1-2H3,(H,30,31,32,34);4-7H,2-3H2,1H3;3-4,9-10H,2,5-8H2,1H3,(H2,13,14)
InChIKeyAJSCKKHSRRHLRY-UHFFFAOYSA-N
MW1505.18 g/mol
LogP17.03
Rot. Bonds13

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

7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) (PubChem CID 157136717) has the molecular formula C81H88ClF6N21 and a molecular weight of 1505.18 g/mol. Its IUPAC name is 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine).

Molecular Properties

Compound Name7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
PubChem CID157136717
Molecular FormulaC81H88ClF6N21
Molecular Weight1505.18 g/mol
Exact Mass1503.71
IUPAC Name7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
SMILESCC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCN1CCC(c2ccc(N)nc2)CC1.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIInChI=1S/2C27H29F2N7.C15H11ClF2N4.C12H19N3/c2*1-3-35-10-8-17(9-11-35)18-5-6-23(30-14-18)32-27-31-15-21(29)25(34-27)19-12-20(28)26-22(13-19)36-16(2)4-7-24(36)33-26;1-7-2-3-12-20-14-9(17)4-8(5-11(14)22(7)12)13-10(18)6-19-15(16)21-13;1-2-15-7-5-10(6-8-15)11-3-4-12(13)14-9-11/h2*5-6,12-17H,3-4,7-11H2,1-2H3,(H,30,31,32,34);4-7H,2-3H2,1H3;3-4,9-10H,2,5-8H2,1H3,(H2,13,14)
InChIKeyAJSCKKHSRRHLRY-UHFFFAOYSA-N
XLogP17.03
TPSA229.27 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.18
LogP ≤ 517.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-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-(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
6-[(1-ethylpiperidin-4-yl)methyl]-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 124114477
6-[1-(cyclopropylmethyl)piperidin-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 124114584

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
The IUPAC name of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) (CID 157136717) is 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[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-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
The canonical SMILES for 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) is CC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CCN1CCC(c2ccc(N)nc2)CC1.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.
What is the InChIKey of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
The InChIKey is AJSCKKHSRRHLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29F2N7.C15H11ClF2N4.C12H19N3/c2*1-3-35-10-8-17(9-11-35)18-5-6-23(30-14-18)32-27-31-15-21(29)25(34-27)19-12-20(28)26-22(13-19)36-16(2)4-7-24(36)33-26;1-7-2-3-12-20-14-9(17)4-8(5-11(14)22(7)12)13-10(18)6-19-15(16)21-13;1-2-15-7-5-10(6-8-15)11-3-4-12(13)14-9-11/h2*5-6,12-17H,3-4,7-11H2,1-2H3,(H,30,31,32,34);4-7H,2-3H2,1H3;3-4,9-10H,2,5-8H2,1H3,(H2,13,14).
What are the key properties of 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) has a molecular weight of 1505.18 g/mol, XLogP of 17.03, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-(1-ethylpiperidin-4-yl)pyridin-2-amine;bis(N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) is sourced from PubChem (CID 157136717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).