tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate

C25H28F2N8O2 — CID 135293590

IUPACtert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1cnc(-c2cncc(C(F)F)n2)cc1Nc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H28F2N8O2/c1-25(2,3)37-24(36)35-9-7-34(8-10-35)22-6-4-5-21(33-22)32-17-11-18(30-13-16(17)12-28)19-14-29-15-20(31-19)23(26)27/h4-6,11-15,23,28H,7-10H2,1-3H3,(H,30,32,33)/b28-12+
InChIKeyZTJWLLVFMZCWHR-KVSWJAHQSA-N
MW510.55 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 135293590) has the molecular formula C25H28F2N8O2 and a molecular weight of 510.55 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID135293590
Molecular FormulaC25H28F2N8O2
Molecular Weight510.55 g/mol
Exact Mass510.23
IUPAC Nametert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1cnc(-c2cncc(C(F)F)n2)cc1Nc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C25H28F2N8O2/c1-25(2,3)37-24(36)35-9-7-34(8-10-35)22-6-4-5-21(33-22)32-17-11-18(30-13-16(17)12-28)19-14-29-15-20(31-19)23(26)27/h4-6,11-15,23,28H,7-10H2,1-3H3,(H,30,32,33)/b28-12+
InChIKeyZTJWLLVFMZCWHR-KVSWJAHQSA-N
XLogP4.67
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 135293590) is tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate is [H]/N=C/c1cnc(-c2cncc(C(F)F)n2)cc1Nc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZTJWLLVFMZCWHR-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H28F2N8O2/c1-25(2,3)37-24(36)35-9-7-34(8-10-35)22-6-4-5-21(33-22)32-17-11-18(30-13-16(17)12-28)19-14-29-15-20(31-19)23(26)27/h4-6,11-15,23,28H,7-10H2,1-3H3,(H,30,32,33)/b28-12+.
What are the key properties of tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-[6-(difluoromethyl)pyrazin-2-yl]-5-methanimidoyl-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 135293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).