tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)

C92H91ClF8N28O2 — CID 159100927

IUPACtert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
SMILESCC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H32F2N8O2.2C24H24F2N8.C15H11ClF2N4/c1-17-5-8-24-35-26-20(30)13-18(14-22(26)39(17)24)25-21(31)16-33-27(36-25)34-23-7-6-19(15-32-23)37-9-11-38(12-10-37)28(40)41-29(2,3)4;2*1-14-2-5-21-31-23-17(25)10-15(11-19(23)34(14)21)22-18(26)13-29-24(32-22)30-20-4-3-16(12-28-20)33-8-6-27-7-9-33;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/h6-7,13-17H,5,8-12H2,1-4H3,(H,32,33,34,36);2*3-4,10-14,27H,2,5-9H2,1H3,(H,28,29,30,32);4-7H,2-3H2,1H3
InChIKeyKDGPPTWSWRIZNN-UHFFFAOYSA-N
MW1808.37 g/mol
LogP17.06
Rot. Bonds13

About tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)

tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (PubChem CID 159100927) has the molecular formula C92H91ClF8N28O2 and a molecular weight of 1808.37 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine).

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
PubChem CID159100927
Molecular FormulaC92H91ClF8N28O2
Molecular Weight1808.37 g/mol
Exact Mass1806.74
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
SMILESCC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H32F2N8O2.2C24H24F2N8.C15H11ClF2N4/c1-17-5-8-24-35-26-20(30)13-18(14-22(26)39(17)24)25-21(31)16-33-27(36-25)34-23-7-6-19(15-32-23)37-9-11-38(12-10-37)28(40)41-29(2,3)4;2*1-14-2-5-21-31-23-17(25)10-15(11-19(23)34(14)21)22-18(26)13-29-24(32-22)30-20-4-3-16(12-28-20)33-8-6-27-7-9-33;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/h6-7,13-17H,5,8-12H2,1-4H3,(H,32,33,34,36);2*3-4,10-14,27H,2,5-9H2,1H3,(H,28,29,30,32);4-7H,2-3H2,1H3
InChIKeyKDGPPTWSWRIZNN-UHFFFAOYSA-N
XLogP17.06
TPSA312.48 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.37
LogP ≤ 517.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) with MolForge

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Launch Full Analysis

Related Compounds

t-Butyl 4-(6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1h-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)-pyridin-3-yl)piperazine-1-carboxylate
CID 138741316
tert-butyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 146327226
tert-butyl (5R)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 146327227
N-[5-[(4-Boc-1-piperazinyl)methyl]-2-pyridyl]-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-6-benzimidazolyl)pyrimidin-2-amine
CID 67427599
tert-butyl N-[1-[6-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
CID 89800677
tert-butyl N-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperidin-4-yl]carbamate
CID 89800679
Tert-butyl 4-[6-[[4-(3-cyclopentyl-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 89800722
Tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 89800809
Tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperidine-1-carboxylate
CID 89800844
tert-butyl (1R,6S)-8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 118220917
Tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221009
tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 118221025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (CID 159100927) is tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine).
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is CC1CCc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21.CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n21.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
The InChIKey is KDGPPTWSWRIZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2.2C24H24F2N8.C15H11ClF2N4/c1-17-5-8-24-35-26-20(30)13-18(14-22(26)39(17)24)25-21(31)16-33-27(36-25)34-23-7-6-19(15-32-23)37-9-11-38(12-10-37)28(40)41-29(2,3)4;2*1-14-2-5-21-31-23-17(25)10-15(11-19(23)34(14)21)22-18(26)13-29-24(32-22)30-20-4-3-16(12-28-20)33-8-6-27-7-9-33;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/h6-7,13-17H,5,8-12H2,1-4H3,(H,32,33,34,36);2*3-4,10-14,27H,2,5-9H2,1H3,(H,28,29,30,32);4-7H,2-3H2,1H3.
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) has a molecular weight of 1808.37 g/mol, XLogP of 17.06, 13 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is sourced from PubChem (CID 159100927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).