5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride

C53H58ClF4N15 — CID 158472983

IUPAC5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride
SMILESCC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCCCC6)cn5)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21.Cl
InChIInChI=1S/C27H29F2N7.C26H28F2N8.ClH/c1-27(2)9-8-23-33-25-19(28)12-18(13-21(25)36(23)27)24-20(29)15-31-26(34-24)32-22-7-6-17(14-30-22)16-35-10-4-3-5-11-35;1-26(2)6-5-22-33-24-18(27)11-17(12-20(24)36(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-35-9-7-29-8-10-35;/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,30,31,32,34);3-4,11-14,29H,5-10,15H2,1-2H3,(H,30,31,32,34);1H
InChIKeyMEGSBWZXWJMRNK-UHFFFAOYSA-N
MW1016.60 g/mol
LogP10.00
Rot. Bonds10

About 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride

5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride (PubChem CID 158472983) has the molecular formula C53H58ClF4N15 and a molecular weight of 1016.60 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride
PubChem CID158472983
Molecular FormulaC53H58ClF4N15
Molecular Weight1016.60 g/mol
Exact Mass1015.46
IUPAC Name5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride
SMILESCC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCCCC6)cn5)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21.Cl
InChIInChI=1S/C27H29F2N7.C26H28F2N8.ClH/c1-27(2)9-8-23-33-25-19(28)12-18(13-21(25)36(23)27)24-20(29)15-31-26(34-24)32-22-7-6-17(14-30-22)16-35-10-4-3-5-11-35;1-26(2)6-5-22-33-24-18(27)11-17(12-20(24)36(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-35-9-7-29-8-10-35;/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,30,31,32,34);3-4,11-14,29H,5-10,15H2,1-2H3,(H,30,31,32,34);1H
InChIKeyMEGSBWZXWJMRNK-UHFFFAOYSA-N
XLogP10.00
TPSA155.55 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.60
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride 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
1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
6-[2-(dimethylamino)ethyl]-N-[5-fluoro-4-[7-fluoro-2-methyl-3-(1-methylcyclopropyl)benzimidazol-5-yl]pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196688
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride (CID 158472983) is 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride is CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCCCC6)cn5)ncc4F)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCNCC6)cn5)ncc4F)cc3n21.Cl.
What is the InChIKey of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
The InChIKey is MEGSBWZXWJMRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7.C26H28F2N8.ClH/c1-27(2)9-8-23-33-25-19(28)12-18(13-21(25)36(23)27)24-20(29)15-31-26(34-24)32-22-7-6-17(14-30-22)16-35-10-4-3-5-11-35;1-26(2)6-5-22-33-24-18(27)11-17(12-20(24)36(22)26)23-19(28)14-31-25(34-23)32-21-4-3-16(13-30-21)15-35-9-7-29-8-10-35;/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,30,31,32,34);3-4,11-14,29H,5-10,15H2,1-2H3,(H,30,31,32,34);1H.
What are the key properties of 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride?
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 1016.60 g/mol, XLogP of 10.00, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-(piperidin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 158472983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).