tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate

C29H35N7O2 — CID 171495957

IUPACtert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCC(N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21
InChIInChI=1S/C29H35N7O2/c1-19-18-34(16-17-35(19)28(37)38-29(3,4)5)20(2)36-26(22-12-9-15-31-25(22)30)33-24-14-13-23(32-27(24)36)21-10-7-6-8-11-21/h6-15,19-20H,16-18H2,1-5H3,(H2,30,31)/t19-,20?/m1/s1
InChIKeyRGKXAICJHFJSEA-FIWHBWSRSA-N
MW513.65 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171495957) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID171495957
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Nametert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate
SMILESCC(N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21
InChIInChI=1S/C29H35N7O2/c1-19-18-34(16-17-35(19)28(37)38-29(3,4)5)20(2)36-26(22-12-9-15-31-25(22)30)33-24-14-13-23(32-27(24)36)21-10-7-6-8-11-21/h6-15,19-20H,16-18H2,1-5H3,(H2,30,31)/t19-,20?/m1/s1
InChIKeyRGKXAICJHFJSEA-FIWHBWSRSA-N
XLogP5.20
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]piperazine-1-carboxylate
CID 174278661
tert-butyl N-[1-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]but-3-enyl]azepan-4-yl]carbamate
CID 171068728
tert-butyl 4-formylpiperazine-1-carboxylate;3-[3-[4-(1-methylpyrrolidin-3-yl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 178147988
tert-butyl 4-[2-(2-amino-3-pyridinyl)-5-(3-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperazine-1-carboxylate
CID 174249634
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate
CID 171103409
tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate
CID 123491341
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate
CID 171103401
ethane;3-[3-(4-methylphenyl)-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068731
1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]ethanone
CID 171069063
3-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068857
4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-methylpiperazine-1-carbonitrile;ethane
CID 171625663
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate (CID 171495957) is tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate is CC(N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)n1c(-c2cccnc2N)nc2ccc(-c3ccccc3)nc21.
What is the InChIKey of tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is RGKXAICJHFJSEA-FIWHBWSRSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-19-18-34(16-17-35(19)28(37)38-29(3,4)5)20(2)36-26(22-12-9-15-31-25(22)30)33-24-14-13-23(32-27(24)36)21-10-7-6-8-11-21/h6-15,19-20H,16-18H2,1-5H3,(H2,30,31)/t19-,20?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 513.65 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171495957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).