tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine

C102H157BrN18O25 — CID 161404938

IUPACtert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CBr)cn1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CO)cn1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1.CCOC(=O)c1ccc(N)nc1.Nc1ccc(CN2CCNCC2)cn1
InChIInChI=1S/C25H40N4O6.C18H26N2O6.C16H23BrN2O4.C16H24N2O5.C10H16N4.C9H18N2O2.C8H10N2O2/c1-23(2,3)33-20(30)28-14-12-27(13-15-28)17-18-10-11-19(26-16-18)29(21(31)34-24(4,5)6)22(32)35-25(7,8)9;1-8-24-14(21)12-9-10-13(19-11-12)20(15(22)25-17(2,3)4)16(23)26-18(5,6)7;1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)12-8-7-11(9-17)10-18-12;1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12;11-10-2-1-9(7-13-10)8-14-5-3-12-4-6-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-8(11)6-3-4-7(9)10-5-6/h10-11,16H,12-15,17H2,1-9H3;9-11H,8H2,1-7H3;7-8,10H,9H2,1-6H3;7-9,19H,10H2,1-6H3;1-2,7,12H,3-6,8H2,(H2,11,13);10H,4-7H2,1-3H3;3-5H,2H2,1H3,(H2,9,10)
InChIKeyVUSINHDOVHDILV-UHFFFAOYSA-N
MW2115.38 g/mol
LogP18.39
Rot. Bonds14

About tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine

tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine (PubChem CID 161404938) has the molecular formula C102H157BrN18O25 and a molecular weight of 2115.38 g/mol. Its IUPAC name is tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine
PubChem CID161404938
Molecular FormulaC102H157BrN18O25
Molecular Weight2115.38 g/mol
Exact Mass2113.08
IUPAC Nametert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CBr)cn1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CO)cn1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1.CCOC(=O)c1ccc(N)nc1.Nc1ccc(CN2CCNCC2)cn1
InChIInChI=1S/C25H40N4O6.C18H26N2O6.C16H23BrN2O4.C16H24N2O5.C10H16N4.C9H18N2O2.C8H10N2O2/c1-23(2,3)33-20(30)28-14-12-27(13-15-28)17-18-10-11-19(26-16-18)29(21(31)34-24(4,5)6)22(32)35-25(7,8)9;1-8-24-14(21)12-9-10-13(19-11-12)20(15(22)25-17(2,3)4)16(23)26-18(5,6)7;1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)12-8-7-11(9-17)10-18-12;1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12;11-10-2-1-9(7-13-10)8-14-5-3-12-4-6-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-8(11)6-3-4-7(9)10-5-6/h10-11,16H,12-15,17H2,1-9H3;9-11H,8H2,1-7H3;7-8,10H,9H2,1-6H3;7-9,19H,10H2,1-6H3;1-2,7,12H,3-6,8H2,(H2,11,13);10H,4-7H2,1-3H3;3-5H,2H2,1H3,(H2,9,10)
InChIKeyVUSINHDOVHDILV-UHFFFAOYSA-N
XLogP18.39
TPSA515.19 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds14
Heavy Atoms146
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002115.38
LogP ≤ 518.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine?
The IUPAC name of tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine (CID 161404938) is tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine.
What is the SMILES notation for tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine?
The canonical SMILES for tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CBr)cn1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(CO)cn1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1.CCOC(=O)c1ccc(N)nc1.Nc1ccc(CN2CCNCC2)cn1.
What is the InChIKey of tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine?
The InChIKey is VUSINHDOVHDILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6.C18H26N2O6.C16H23BrN2O4.C16H24N2O5.C10H16N4.C9H18N2O2.C8H10N2O2/c1-23(2,3)33-20(30)28-14-12-27(13-15-28)17-18-10-11-19(26-16-18)29(21(31)34-24(4,5)6)22(32)35-25(7,8)9;1-8-24-14(21)12-9-10-13(19-11-12)20(15(22)25-17(2,3)4)16(23)26-18(5,6)7;1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)12-8-7-11(9-17)10-18-12;1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12;11-10-2-1-9(7-13-10)8-14-5-3-12-4-6-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-12-8(11)6-3-4-7(9)10-5-6/h10-11,16H,12-15,17H2,1-9H3;9-11H,8H2,1-7H3;7-8,10H,9H2,1-6H3;7-9,19H,10H2,1-6H3;1-2,7,12H,3-6,8H2,(H2,11,13);10H,4-7H2,1-3H3;3-5H,2H2,1H3,(H2,9,10).
What are the key properties of tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine?
tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine has a molecular weight of 2115.38 g/mol, XLogP of 18.39, 14 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl piperazine-1-carboxylate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate;5-(piperazin-1-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 161404938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).