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

C110H121ClF8N32O4 — CID 158426943

IUPACtert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC1(C)Cc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1
InChIInChI=1S/C30H34F2N8O2.2C25H26F2N8.C16H13ClF2N4.C14H22N4O2/c1-29(2,3)42-28(41)39-10-8-38(9-11-39)19-6-7-23(33-15-19)35-27-34-16-21(32)25(37-27)18-12-20(31)26-22(13-18)40-17-30(4,5)14-24(40)36-26;2*1-25(2)11-21-32-23-17(26)9-15(10-19(23)35(21)14-25)22-18(27)13-30-24(33-22)31-20-4-3-16(12-29-20)34-7-5-28-6-8-34;1-16(2)5-12-21-14-9(18)3-8(4-11(14)23(12)7-16)13-10(19)6-20-15(17)22-13;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,12-13,15-16H,8-11,14,17H2,1-5H3,(H,33,34,35,37);2*3-4,9-10,12-13,28H,5-8,11,14H2,1-2H3,(H,29,30,31,33);3-4,6H,5,7H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16)
InChIKeyHBDZJCQAKGINAF-UHFFFAOYSA-N
MW2142.83 g/mol
LogP19.08
Rot. Bonds14

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

tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (PubChem CID 158426943) has the molecular formula C110H121ClF8N32O4 and a molecular weight of 2142.83 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine).

Molecular Properties

Compound Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
PubChem CID158426943
Molecular FormulaC110H121ClF8N32O4
Molecular Weight2142.83 g/mol
Exact Mass2140.98
IUPAC Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC1(C)Cc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1
InChIInChI=1S/C30H34F2N8O2.2C25H26F2N8.C16H13ClF2N4.C14H22N4O2/c1-29(2,3)42-28(41)39-10-8-38(9-11-39)19-6-7-23(33-15-19)35-27-34-16-21(32)25(37-27)18-12-20(31)26-22(13-18)40-17-30(4,5)14-24(40)36-26;2*1-25(2)11-21-32-23-17(26)9-15(10-19(23)35(21)14-25)22-18(27)13-30-24(33-22)31-20-4-3-16(12-29-20)34-7-5-28-6-8-34;1-16(2)5-12-21-14-9(18)3-8(4-11(14)23(12)7-16)13-10(19)6-20-15(17)22-13;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,12-13,15-16H,8-11,14,17H2,1-5H3,(H,33,34,35,37);2*3-4,9-10,12-13,28H,5-8,11,14H2,1-2H3,(H,29,30,31,33);3-4,6H,5,7H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16)
InChIKeyHBDZJCQAKGINAF-UHFFFAOYSA-N
XLogP19.08
TPSA384.17 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002142.83
LogP ≤ 519.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

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

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Related Compounds

tert-butyl (3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 118221057
tert-butyl 4-[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]piperidine-1-carboxylate
CID 124114111
tert-butyl 4-[2-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]piperidine-1-carboxylate
CID 124114330
tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
CID 129102615
Tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 129102616
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
CID 129102617
tert-butyl 4-[6-[[4-(1-ethyl-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 129102618
Tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 129102660
tert-butyl (2S)-4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 129102664
tert-butyl N-[1-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
CID 129102888
Tert-butyl 4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 129102890
Tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 129102891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
The IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) (CID 158426943) is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[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-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
The canonical SMILES for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC1(C)Cc2nc3c(F)cc(-c4nc(Cl)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1.CC1(C)Cc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCNCC6)cn5)ncc4F)cc3n2C1.
What is the InChIKey of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
The InChIKey is HBDZJCQAKGINAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2.2C25H26F2N8.C16H13ClF2N4.C14H22N4O2/c1-29(2,3)42-28(41)39-10-8-38(9-11-39)19-6-7-23(33-15-19)35-27-34-16-21(32)25(37-27)18-12-20(31)26-22(13-18)40-17-30(4,5)14-24(40)36-26;2*1-25(2)11-21-32-23-17(26)9-15(10-19(23)35(21)14-25)22-18(27)13-30-24(33-22)31-20-4-3-16(12-29-20)34-7-5-28-6-8-34;1-16(2)5-12-21-14-9(18)3-8(4-11(14)23(12)7-16)13-10(19)6-20-15(17)22-13;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,12-13,15-16H,8-11,14,17H2,1-5H3,(H,33,34,35,37);2*3-4,9-10,12-13,28H,5-8,11,14H2,1-2H3,(H,29,30,31,33);3-4,6H,5,7H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine)?
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) has a molecular weight of 2142.83 g/mol, XLogP of 19.08, 14 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazole;bis(5-fluoro-4-(5-fluoro-2,2-dimethyl-1,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine) is sourced from PubChem (CID 158426943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).