tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C34H45N9O5 — CID 67128164

IUPACtert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)CC1
InChIInChI=1S/C34H45N9O5/c1-33(2,3)47-31(45)42-13-8-23(9-14-42)30(44)38-25-20-26(39-27(21-25)40-28-22-35-11-12-36-28)24-7-10-37-29(19-24)41-15-17-43(18-16-41)32(46)48-34(4,5)6/h7,10-12,19-23H,8-9,13-18H2,1-6H3,(H2,36,38,39,40,44)
InChIKeyZBDKIOCCNBISSJ-UHFFFAOYSA-N
MW659.79 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128164) has the molecular formula C34H45N9O5 and a molecular weight of 659.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128164
Molecular FormulaC34H45N9O5
Molecular Weight659.79 g/mol
Exact Mass659.35
IUPAC Nametert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)CC1
InChIInChI=1S/C34H45N9O5/c1-33(2,3)47-31(45)42-13-8-23(9-14-42)30(44)38-25-20-26(39-27(21-25)40-28-22-35-11-12-36-28)24-7-10-37-29(19-24)41-15-17-43(18-16-41)32(46)48-34(4,5)6/h7,10-12,19-23H,8-9,13-18H2,1-6H3,(H2,36,38,39,40,44)
InChIKeyZBDKIOCCNBISSJ-UHFFFAOYSA-N
XLogP5.32
TPSA155.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128164) is tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZBDKIOCCNBISSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O5/c1-33(2,3)47-31(45)42-13-8-23(9-14-42)30(44)38-25-20-26(39-27(21-25)40-28-22-35-11-12-36-28)24-7-10-37-29(19-24)41-15-17-43(18-16-41)32(46)48-34(4,5)6/h7,10-12,19-23H,8-9,13-18H2,1-6H3,(H2,36,38,39,40,44).
What are the key properties of tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 659.79 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).