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

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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).