tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C31H33N9O5 — CID 66836350

IUPACtert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1
InChIInChI=1S/C31H33N9O5/c1-31(2,3)45-30(43)40-11-9-39(10-12-40)27-14-20(5-6-35-27)24-15-23(16-25(37-24)38-26-19-32-7-8-34-26)36-28(41)21-13-22(18-33-17-21)29(42)44-4/h5-8,13-19H,9-12H2,1-4H3,(H2,34,36,37,38,41)
InChIKeyTUIOELLKPMSKJM-UHFFFAOYSA-N
MW611.66 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 66836350) has the molecular formula C31H33N9O5 and a molecular weight of 611.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID66836350
Molecular FormulaC31H33N9O5
Molecular Weight611.66 g/mol
Exact Mass611.26
IUPAC Nametert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1
InChIInChI=1S/C31H33N9O5/c1-31(2,3)45-30(43)40-11-9-39(10-12-40)27-14-20(5-6-35-27)24-15-23(16-25(37-24)38-26-19-32-7-8-34-26)36-28(41)21-13-22(18-33-17-21)29(42)44-4/h5-8,13-19H,9-12H2,1-4H3,(H2,34,36,37,38,41)
InChIKeyTUIOELLKPMSKJM-UHFFFAOYSA-N
XLogP4.17
TPSA164.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Pyridin-3-ylmethyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433631
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
Tert-butyl 6-[4-({[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}amino)piperidin-1-yl]nicotinate
CID 59743962
4-[4-[4-(4-Methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836486
Tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 66836620
Tert-butyl 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]piperazine-1-carboxylate
CID 67128158
Ethyl 6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-4-morpholin-4-ylpyridine-3-carboxylate
CID 67267927
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(methoxymethyl)-2-pyridinyl]amino]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
CID 68241405
Pyridin-3-ylmethyl 5-[5-[(2-aminophenyl)carbamoyl]pyridin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69082675
methyl 6-[[(1R,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89538857
Methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
CID 89546858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 66836350) is tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1cncc(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1.
What is the InChIKey of tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is TUIOELLKPMSKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O5/c1-31(2,3)45-30(43)40-11-9-39(10-12-40)27-14-20(5-6-35-27)24-15-23(16-25(37-24)38-26-19-32-7-8-34-26)36-28(41)21-13-22(18-33-17-21)29(42)44-4/h5-8,13-19H,9-12H2,1-4H3,(H2,34,36,37,38,41).
What are the key properties of tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 611.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(5-methoxycarbonylpyridine-3-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 66836350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).