tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate

C26H41N7O3 — CID 156513306

IUPACtert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(NC2CCN(C(=O)N(C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H41N7O3/c1-17(2)33-16-27-22-21(14-18(3)28-23(22)33)29-19-8-11-31(12-9-19)24(34)30(7)20-10-13-32(15-20)25(35)36-26(4,5)6/h14,16-17,19-20H,8-13,15H2,1-7H3,(H,28,29)/t20-/m0/s1
InChIKeyWBQYRPAHLQZYBL-FQEVSTJZSA-N
MW499.66 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 156513306) has the molecular formula C26H41N7O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID156513306
Molecular FormulaC26H41N7O3
Molecular Weight499.66 g/mol
Exact Mass499.33
IUPAC Nametert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(NC2CCN(C(=O)N(C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C26H41N7O3/c1-17(2)33-16-27-22-21(14-18(3)28-23(22)33)29-19-8-11-31(12-9-19)24(34)30(7)20-10-13-32(15-20)25(35)36-26(4,5)6/h14,16-17,19-20H,8-13,15H2,1-7H3,(H,28,29)/t20-/m0/s1
InChIKeyWBQYRPAHLQZYBL-FQEVSTJZSA-N
XLogP4.26
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carboxylate
CID 156513522
N-methyl-4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]-N-[(3S)-pyrrolidin-3-yl]piperidine-1-carboxamide
CID 156513323
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
CID 66564091
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate
CID 99833211
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate (CID 156513306) is tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate is Cc1cc(NC2CCN(C(=O)N(C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)c2ncn(C(C)C)c2n1.
What is the InChIKey of tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WBQYRPAHLQZYBL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H41N7O3/c1-17(2)33-16-27-22-21(14-18(3)28-23(22)33)29-19-8-11-31(12-9-19)24(34)30(7)20-10-13-32(15-20)25(35)36-26(4,5)6/h14,16-17,19-20H,8-13,15H2,1-7H3,(H,28,29)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-[4-[(5-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)amino]piperidine-1-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156513306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).