tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate

C33H34N10O2 — CID 118508572

IUPACtert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc6nc([C@@H]7CCCN7)[nH]c6n5)ccc4c3)nc2[nH]1
InChIInChI=1S/C33H34N10O2/c1-33(2,3)45-32(44)43-13-5-7-25(43)27-41-29-31(42-27)38-24(17-36-29)21-11-9-18-14-20(10-8-19(18)15-21)23-16-35-28-30(37-23)40-26(39-28)22-6-4-12-34-22/h8-11,14-17,22,25,34H,4-7,12-13H2,1-3H3,(H,35,37,39,40)(H,36,38,41,42)/t22-,25-/m0/s1
InChIKeySKTRILCQJUXTKU-DHLKQENFSA-N
MW602.70 g/mol
LogP6.00
Rot. Bonds4

About tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118508572) has the molecular formula C33H34N10O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate
PubChem CID118508572
Molecular FormulaC33H34N10O2
Molecular Weight602.70 g/mol
Exact Mass602.29
IUPAC Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc6nc([C@@H]7CCCN7)[nH]c6n5)ccc4c3)nc2[nH]1
InChIInChI=1S/C33H34N10O2/c1-33(2,3)45-32(44)43-13-5-7-25(43)27-41-29-31(42-27)38-24(17-36-29)21-11-9-18-14-20(10-8-19(18)15-21)23-16-35-28-30(37-23)40-26(39-28)22-6-4-12-34-22/h8-11,14-17,22,25,34H,4-7,12-13H2,1-3H3,(H,35,37,39,40)(H,36,38,41,42)/t22-,25-/m0/s1
InChIKeySKTRILCQJUXTKU-DHLKQENFSA-N
XLogP6.00
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
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CID 67681777
tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 126599523
tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 130414949
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
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CID 91286128
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
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CID 143939555
tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316300
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CID 123753260

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate (CID 118508572) is tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc6nc([C@@H]7CCCN7)[nH]c6n5)ccc4c3)nc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SKTRILCQJUXTKU-DHLKQENFSA-N. The full InChI is InChI=1S/C33H34N10O2/c1-33(2,3)45-32(44)43-13-5-7-25(43)27-41-29-31(42-27)38-24(17-36-29)21-11-9-18-14-20(10-8-19(18)15-21)23-16-35-28-30(37-23)40-26(39-28)22-6-4-12-34-22/h8-11,14-17,22,25,34H,4-7,12-13H2,1-3H3,(H,35,37,39,40)(H,36,38,41,42)/t22-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 602.70 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118508572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).