tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

C29H35N5O3 — CID 164786526

IUPACtert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnnc3)c2)ccc1C1CCOCC1
InChIInChI=1S/C29H35N5O3/c1-29(2,3)37-28(35)34-12-4-5-26(34)25-15-20(6-7-23(25)19-9-13-36-14-10-19)22-16-24(27(30)31-17-22)21-8-11-32-33-18-21/h6-8,11,15-19,26H,4-5,9-10,12-14H2,1-3H3,(H2,30,31)/t26-/m0/s1
InChIKeyYJJCWVCUIRAUHR-SANMLTNESA-N
MW501.63 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 164786526) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID164786526
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Nametert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnnc3)c2)ccc1C1CCOCC1
InChIInChI=1S/C29H35N5O3/c1-29(2,3)37-28(35)34-12-4-5-26(34)25-15-20(6-7-23(25)19-9-13-36-14-10-19)22-16-24(27(30)31-17-22)21-8-11-32-33-18-21/h6-8,11,15-19,26H,4-5,9-10,12-14H2,1-3H3,(H2,30,31)/t26-/m0/s1
InChIKeyYJJCWVCUIRAUHR-SANMLTNESA-N
XLogP5.75
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate (CID 164786526) is tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc(N)c(-c3ccnnc3)c2)ccc1C1CCOCC1.
What is the InChIKey of tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is YJJCWVCUIRAUHR-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N5O3/c1-29(2,3)37-28(35)34-12-4-5-26(34)25-15-20(6-7-23(25)19-9-13-36-14-10-19)22-16-24(27(30)31-17-22)21-8-11-32-33-18-21/h6-8,11,15-19,26H,4-5,9-10,12-14H2,1-3H3,(H2,30,31)/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(6-amino-5-pyridazin-4-yl-3-pyridinyl)-2-(oxan-4-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164786526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).