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

C₈₅H₉₈ClF₃N₂₄O₄ — CID 158825301

About Tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;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;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-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-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 158825301) has the molecular formula C₈₅H₉₈ClF₃N₂₄O₄ and a molecular weight of 1612.33 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;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;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: Tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;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;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• PubChem CID: 158825301
• Molecular Formula: C₈₅H₉₈ClF₃N₂₄O₄
• Molecular Weight: 1612.33 g/mol
• Exact Mass: 1610.78
• IUPAC Name: tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;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;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Nc5ccc(N6CCNCC6)cn5)n4)cc3n21
• InChI: InChI=1S/C30H35FN8O2.C25H27FN8.C16H14ClFN4.C14H22N4O2/c1-29(2,3)41-28(40)38-14-12-37(13-15-38)20-6-7-24(33-18-20)35-27-32-11-9-22(34-27)19-16-21(31)26-23(17-19)39-25(36-26)8-10-30(39,4)5;1-25(2)7-5-22-32-23-18(26)13-16(14-20(23)34(22)25)19-6-8-28-24(30-19)31-21-4-3-17(15-29-21)33-11-9-27-10-12-33;1-16(2)5-3-13-21-14-10(18)7-9(8-12(14)22(13)16)11-4-6-19-15(17)20-11;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34,35);3-4,6,8,13-15,27H,5,7,9-12H2,1-2H3,(H,28,29,30,31);4,6-8H,3,5H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16)
• InChIKey: IWJPNUBFXYMXRL-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 300.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.33
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;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;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-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-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 158825301) is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;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;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-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-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-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-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-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.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Nc5ccc(N6CCNCC6)cn5)n4)cc3n21.

What is the InChIKey of Tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;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;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The InChIKey is IWJPNUBFXYMXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2.C25H27FN8.C16H14ClFN4.C14H22N4O2/c1-29(2,3)41-28(40)38-14-12-37(13-15-38)20-6-7-24(33-18-20)35-27-32-11-9-22(34-27)19-16-21(31)26-23(17-19)39-25(36-26)8-10-30(39,4)5;1-25(2)7-5-22-32-23-18(26)13-16(14-20(23)34(22)25)19-6-8-28-24(30-19)31-21-4-3-17(15-29-21)33-11-9-27-10-12-33;1-16(2)5-3-13-21-14-10(18)7-9(8-12(14)22(13)16)11-4-6-19-15(17)20-11;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34,35);3-4,6,8,13-15,27H,5,7,9-12H2,1-2H3,(H,28,29,30,31);4,6-8H,3,5H2,1-2H3;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-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-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-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 1612.33 g/mol, XLogP of 15.06, 10 rotatable bonds, 4 hydrogen bond donors, and 26 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-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 158825301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158825301 — identifiers, structure, computed properties (public domain)

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