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

C31H39N9O4 — CID 67128236

IUPACtert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)CC1
InChIInChI=1S/C31H39N9O4/c1-21(41)38-11-6-22(7-12-38)29(42)35-24-18-25(36-26(19-24)37-27-20-32-9-10-33-27)23-5-8-34-28(17-23)39-13-15-40(16-14-39)30(43)44-31(2,3)4/h5,8-10,17-20,22H,6-7,11-16H2,1-4H3,(H2,33,35,36,37,42)
InChIKeyFUAOYPZHIHCUPZ-UHFFFAOYSA-N
MW601.71 g/mol
LogP3.93
Rot. Bonds6

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

tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128236) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128236
Molecular FormulaC31H39N9O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Nametert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCC(C(=O)Nc2cc(Nc3cnccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)CC1
InChIInChI=1S/C31H39N9O4/c1-21(41)38-11-6-22(7-12-38)29(42)35-24-18-25(36-26(19-24)37-27-20-32-9-10-33-27)23-5-8-34-28(17-23)39-13-15-40(16-14-39)30(43)44-31(2,3)4/h5,8-10,17-20,22H,6-7,11-16H2,1-4H3,(H2,33,35,36,37,42)
InChIKeyFUAOYPZHIHCUPZ-UHFFFAOYSA-N
XLogP3.93
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128236) is tert-butyl 4-[4-[4-[(1-acetylpiperidine-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-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(=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-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FUAOYPZHIHCUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-21(41)38-11-6-22(7-12-38)29(42)35-24-18-25(36-26(19-24)37-27-20-32-9-10-33-27)23-5-8-34-28(17-23)39-13-15-40(16-14-39)30(43)44-31(2,3)4/h5,8-10,17-20,22H,6-7,11-16H2,1-4H3,(H2,33,35,36,37,42).
What are the key properties of tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).