tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate

C22H30N8O4 — CID 167844781

IUPACtert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate
SMILESCOc1ccnc(OCCCNC(=O)OC(C)(C)C)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C22H30N8O4/c1-22(2,3)34-21(31)25-7-5-9-33-20-19(16(32-4)6-8-24-20)15-10-17(30-29-15)28-18-13-26-14(11-23)12-27-18/h6,8,12-13,15,17,29-30H,5,7,9-10H2,1-4H3,(H,25,31)(H,27,28)
InChIKeyMOEIXGHESNQNFB-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.02
Rot. Bonds9

About tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate (PubChem CID 167844781) has the molecular formula C22H30N8O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate
PubChem CID167844781
Molecular FormulaC22H30N8O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Nametert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate
SMILESCOc1ccnc(OCCCNC(=O)OC(C)(C)C)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C22H30N8O4/c1-22(2,3)34-21(31)25-7-5-9-33-20-19(16(32-4)6-8-24-20)15-10-17(30-29-15)28-18-13-26-14(11-23)12-27-18/h6,8,12-13,15,17,29-30H,5,7,9-10H2,1-4H3,(H,25,31)(H,27,28)
InChIKeyMOEIXGHESNQNFB-UHFFFAOYSA-N
XLogP2.02
TPSA155.34 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate (CID 167844781) is tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate is COc1ccnc(OCCCNC(=O)OC(C)(C)C)c1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
The InChIKey is MOEIXGHESNQNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O4/c1-22(2,3)34-21(31)25-7-5-9-33-20-19(16(32-4)6-8-24-20)15-10-17(30-29-15)28-18-13-26-14(11-23)12-27-18/h6,8,12-13,15,17,29-30H,5,7,9-10H2,1-4H3,(H,25,31)(H,27,28).
What are the key properties of tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate has a molecular weight of 470.53 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[5-[(5-cyanopyrazin-2-yl)amino]pyrazolidin-3-yl]-4-methoxy-2-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 167844781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).