tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate

C23H30BrN7O4 — CID 66670668

IUPACtert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
SMILESCCOc1ncc2c(ncn2-c2cncc(N[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3OC)n2)c1Br
InChIInChI=1S/C23H30BrN7O4/c1-6-34-21-19(24)20-15(9-26-21)31(13-27-20)18-11-25-10-17(29-18)28-14-12-30(8-7-16(14)33-5)22(32)35-23(2,3)4/h9-11,13-14,16H,6-8,12H2,1-5H3,(H,28,29)/t14-,16-/m0/s1
InChIKeyDPLVVUDBAXEKRY-HOCLYGCPSA-N
MW548.44 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate

tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate (PubChem CID 66670668) has the molecular formula C23H30BrN7O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
PubChem CID66670668
Molecular FormulaC23H30BrN7O4
Molecular Weight548.44 g/mol
Exact Mass547.15
IUPAC Nametert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
SMILESCCOc1ncc2c(ncn2-c2cncc(N[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3OC)n2)c1Br
InChIInChI=1S/C23H30BrN7O4/c1-6-34-21-19(24)20-15(9-26-21)31(13-27-20)18-11-25-10-17(29-18)28-14-12-30(8-7-16(14)33-5)22(32)35-23(2,3)4/h9-11,13-14,16H,6-8,12H2,1-5H3,(H,28,29)/t14-,16-/m0/s1
InChIKeyDPLVVUDBAXEKRY-HOCLYGCPSA-N
XLogP3.81
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[6-(6-methoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 58303458
tert-butyl (3R)-3-[[6-(6-methoxyimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 58303617
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 142704345
tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl 3-methoxy-4-(methylamino)piperidine-1-carboxylate
CID 130156406
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845
2-bromo-6-chloropyrazine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(6-chloropyrazin-2-yl)amino]piperidine-1-carboxylate
CID 158644505
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 136576001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate (CID 66670668) is tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate is CCOc1ncc2c(ncn2-c2cncc(N[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3OC)n2)c1Br.
What is the InChIKey of tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
The InChIKey is DPLVVUDBAXEKRY-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H30BrN7O4/c1-6-34-21-19(24)20-15(9-26-21)31(13-27-20)18-11-25-10-17(29-18)28-14-12-30(8-7-16(14)33-5)22(32)35-23(2,3)4/h9-11,13-14,16H,6-8,12H2,1-5H3,(H,28,29)/t14-,16-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate has a molecular weight of 548.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[[6-(7-bromo-6-ethoxyimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 66670668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).