tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C36H42BClN8O6 — CID 158014033

IUPACtert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCc1ccc2c(c1)cc(-c1ncc(N)cn1)n2C(=O)OC(C)(C)C.Cc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.Nc1cnc(Cl)nc1
InChIInChI=1S/C18H20N4O2.C14H18BNO4.C4H4ClN3/c1-11-5-6-14-12(7-11)8-15(16-20-9-13(19)10-21-16)22(14)17(23)24-18(2,3)4;1-9-5-6-11-10(7-9)8-12(15(18)19)16(11)13(17)20-14(2,3)4;5-4-7-1-3(6)2-8-4/h5-10H,19H2,1-4H3;5-8,18-19H,1-4H3;1-2H,6H2
InChIKeyFFFXNIXCWJNXBO-UHFFFAOYSA-N
MW729.05 g/mol
LogP5.90
Rot. Bonds2

About tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 158014033) has the molecular formula C36H42BClN8O6 and a molecular weight of 729.05 g/mol. Its IUPAC name is tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Nametert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID158014033
Molecular FormulaC36H42BClN8O6
Molecular Weight729.05 g/mol
Exact Mass728.30
IUPAC Nametert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCc1ccc2c(c1)cc(-c1ncc(N)cn1)n2C(=O)OC(C)(C)C.Cc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.Nc1cnc(Cl)nc1
InChIInChI=1S/C18H20N4O2.C14H18BNO4.C4H4ClN3/c1-11-5-6-14-12(7-11)8-15(16-20-9-13(19)10-21-16)22(14)17(23)24-18(2,3)4;1-9-5-6-11-10(7-9)8-12(15(18)19)16(11)13(17)20-14(2,3)4;5-4-7-1-3(6)2-8-4/h5-10H,19H2,1-4H3;5-8,18-19H,1-4H3;1-2H,6H2
InChIKeyFFFXNIXCWJNXBO-UHFFFAOYSA-N
XLogP5.90
TPSA206.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.05
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(2-{4-[1-(4-Fluoro-phenyl)-5-pyrimidin-2-yl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-oxazolidin-2-one
CID 11092112
1-(2-{4-[1-(4-Fluoro-phenyl)-5-pyrimidin-2-yl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11145333
Tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57406219
tert-butyl 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
CID 70682466
US10513523, Example 36
CID 122655907
methyl N-[2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]phenyl]carbamate
CID 44355656
Tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate
CID 127049792
tert-butyl 4-[4-[4-(4-benzylphenyl)-9H-pyrido[2,3-b]indol-6-yl]phenyl]piperazine-1-carboxylate
CID 168294760
ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 118283205
tert-butyl 4-(4-(3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzyl)piperazine-1-carboxylate
CID 46236050
US10894784, Example 177.01
CID 129245243
US11420958, Ex. No. 303
CID 154640151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 158014033) is tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is Cc1ccc2c(c1)cc(-c1ncc(N)cn1)n2C(=O)OC(C)(C)C.Cc1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.Nc1cnc(Cl)nc1.
What is the InChIKey of tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is FFFXNIXCWJNXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.C14H18BNO4.C4H4ClN3/c1-11-5-6-14-12(7-11)8-15(16-20-9-13(19)10-21-16)22(14)17(23)24-18(2,3)4;1-9-5-6-11-10(7-9)8-12(15(18)19)16(11)13(17)20-14(2,3)4;5-4-7-1-3(6)2-8-4/h5-10H,19H2,1-4H3;5-8,18-19H,1-4H3;1-2H,6H2.
What are the key properties of tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 729.05 g/mol, XLogP of 5.90, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-aminopyrimidin-2-yl)-5-methylindole-1-carboxylate;2-chloropyrimidin-5-amine;[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 158014033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).