tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine

C67H82ClF4N15O4 — CID 160525227

IUPACtert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1CC[C@H]2N(Cc3cnc(Cl)nc3)C[C@@]2(C)C1.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@]6(C)CN(C(=O)OC(C)(C)C)CC[C@@H]56)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(N)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H41F2N7O2.C17H25ClN4O2.C16H16F2N4/c1-20(2)43-21(3)40-31-26(35)10-23(11-28(31)43)25-12-24(37-16-27(25)36)13-30-38-14-22(15-39-30)17-42-19-34(7)18-41(9-8-29(34)42)32(44)45-33(4,5)6;1-16(2,3)24-15(23)21-6-5-13-17(4,10-21)11-22(13)9-12-7-19-14(18)20-8-12;1-8(2)22-9(3)21-16-12(17)4-10(5-14(16)22)11-6-15(19)20-7-13(11)18/h10-12,14-16,20,29H,8-9,13,17-19H2,1-7H3;7-8,13H,5-6,9-11H2,1-4H3;4-8H,1-3H3,(H2,19,20)/t29-,34-;13-,17-;/m11./s1
InChIKeyQUUKVVWUOMCEJD-HLLDWZEXSA-N
MW1272.94 g/mol
LogP13.29
Rot. Bonds10

About tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine

tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine (PubChem CID 160525227) has the molecular formula C67H82ClF4N15O4 and a molecular weight of 1272.94 g/mol. Its IUPAC name is tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
PubChem CID160525227
Molecular FormulaC67H82ClF4N15O4
Molecular Weight1272.94 g/mol
Exact Mass1271.63
IUPAC Nametert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1CC[C@H]2N(Cc3cnc(Cl)nc3)C[C@@]2(C)C1.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@]6(C)CN(C(=O)OC(C)(C)C)CC[C@@H]56)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(N)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H41F2N7O2.C17H25ClN4O2.C16H16F2N4/c1-20(2)43-21(3)40-31-26(35)10-23(11-28(31)43)25-12-24(37-16-27(25)36)13-30-38-14-22(15-39-30)17-42-19-34(7)18-41(9-8-29(34)42)32(44)45-33(4,5)6;1-16(2,3)24-15(23)21-6-5-13-17(4,10-21)11-22(13)9-12-7-19-14(18)20-8-12;1-8(2)22-9(3)21-16-12(17)4-10(5-14(16)22)11-6-15(19)20-7-13(11)18/h10-12,14-16,20,29H,8-9,13,17-19H2,1-7H3;7-8,13H,5-6,9-11H2,1-4H3;4-8H,1-3H3,(H2,19,20)/t29-,34-;13-,17-;/m11./s1
InChIKeyQUUKVVWUOMCEJD-HLLDWZEXSA-N
XLogP13.29
TPSA204.56 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.94
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-6-[5-fluoro-2-[[5-[[(1R,6R)-1-methyl-7-azabicyclo[4.2.0]octan-7-yl]methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
CID 157486000
tert-butyl (4aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-7a-methyl-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 163432913
4-fluoro-6-[5-fluoro-2-[[5-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
CID 149037021
6-[2-[[5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]pyrimidin-2-yl]methyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
CID 160885670
5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 171660900
4-fluoro-6-[5-fluoro-2-[[5-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole
CID 148736601
6-[2-[2-[5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methyl]pyrimidin-2-yl]ethyl]-5-fluoro-4-pyridinyl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
CID 135162569
benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate
CID 162220012
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine
CID 163984482
tert-butyl 4-[6-[[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]pyridine-2-carbonyl]piperazine-1-carboxylate
CID 142300309
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-methylpyridin-2-amine
CID 135162251
ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
CID 144878173

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The IUPAC name of tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine (CID 160525227) is tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine.
What is the SMILES notation for tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The canonical SMILES for tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine is CC(C)(C)OC(=O)N1CC[C@H]2N(Cc3cnc(Cl)nc3)C[C@@]2(C)C1.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C[C@@]6(C)CN(C(=O)OC(C)(C)C)CC[C@@H]56)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(N)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The InChIKey is QUUKVVWUOMCEJD-HLLDWZEXSA-N. The full InChI is InChI=1S/C34H41F2N7O2.C17H25ClN4O2.C16H16F2N4/c1-20(2)43-21(3)40-31-26(35)10-23(11-28(31)43)25-12-24(37-16-27(25)36)13-30-38-14-22(15-39-30)17-42-19-34(7)18-41(9-8-29(34)42)32(44)45-33(4,5)6;1-16(2,3)24-15(23)21-6-5-13-17(4,10-21)11-22(13)9-12-7-19-14(18)20-8-12;1-8(2)22-9(3)21-16-12(17)4-10(5-14(16)22)11-6-15(19)20-7-13(11)18/h10-12,14-16,20,29H,8-9,13,17-19H2,1-7H3;7-8,13H,5-6,9-11H2,1-4H3;4-8H,1-3H3,(H2,19,20)/t29-,34-;13-,17-;/m11./s1.
What are the key properties of tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine has a molecular weight of 1272.94 g/mol, XLogP of 13.29, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-7-[(2-chloropyrimidin-5-yl)methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1S,6R)-7-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1-methyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 160525227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).