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

C81H94ClF3N24 — CID 158218847

IUPAC7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
SMILESCC1CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIInChI=1S/2C27H31FN8.C15H12ClFN4.C12H20N4/c2*1-3-34-10-12-35(13-11-34)17-19-5-6-24(30-16-19)32-27-29-9-8-22(31-27)20-14-21(28)26-23(15-20)36-18(2)4-7-25(36)33-26;1-8-2-3-13-20-14-10(17)6-9(7-12(14)21(8)13)11-4-5-18-15(16)19-11;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5-6,8-9,14-16,18H,3-4,7,10-13,17H2,1-2H3,(H,29,30,31,32);4-8H,2-3H2,1H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyGCZOTPKMRAZAEE-UHFFFAOYSA-N
MW1496.26 g/mol
LogP13.43
Rot. Bonds16

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

7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) (PubChem CID 158218847) has the molecular formula C81H94ClF3N24 and a molecular weight of 1496.26 g/mol. Its IUPAC name is 7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine).

Molecular Properties

Compound Name7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
PubChem CID158218847
Molecular FormulaC81H94ClF3N24
Molecular Weight1496.26 g/mol
Exact Mass1494.77
IUPAC Name7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
SMILESCC1CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIInChI=1S/2C27H31FN8.C15H12ClFN4.C12H20N4/c2*1-3-34-10-12-35(13-11-34)17-19-5-6-24(30-16-19)32-27-29-9-8-22(31-27)20-14-21(28)26-23(15-20)36-18(2)4-7-25(36)33-26;1-8-2-3-13-20-14-10(17)6-9(7-12(14)21(8)13)11-4-5-18-15(16)19-11;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5-6,8-9,14-16,18H,3-4,7,10-13,17H2,1-2H3,(H,29,30,31,32);4-8H,2-3H2,1H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyGCZOTPKMRAZAEE-UHFFFAOYSA-N
XLogP13.43
TPSA238.99 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.26
LogP ≤ 513.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl-
CID 130196825
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
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrimidin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
CID 122667245
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-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
CID 122667252
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-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-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) (CID 158218847) is 7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-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-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-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-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) is CC1CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1.
What is the InChIKey of 7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
The InChIKey is GCZOTPKMRAZAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31FN8.C15H12ClFN4.C12H20N4/c2*1-3-34-10-12-35(13-11-34)17-19-5-6-24(30-16-19)32-27-29-9-8-22(31-27)20-14-21(28)26-23(15-20)36-18(2)4-7-25(36)33-26;1-8-2-3-13-20-14-10(17)6-9(7-12(14)21(8)13)11-4-5-18-15(16)19-11;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h2*5-6,8-9,14-16,18H,3-4,7,10-13,17H2,1-2H3,(H,29,30,31,32);4-8H,2-3H2,1H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14).
What are the key properties of 7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)?
7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) has a molecular weight of 1496.26 g/mol, XLogP of 13.43, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine) is sourced from PubChem (CID 158218847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).