tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate

C27H36N6O2 — CID 162765217

IUPACtert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
SMILESCN1CCC[C@H](Nc2cc(N(Cc3ccccc3)C(=O)OC(C)(C)C)c3ncc(C4CC4)n3n2)C1
InChIInChI=1S/C27H36N6O2/c1-27(2,3)35-26(34)32(17-19-9-6-5-7-10-19)22-15-24(29-21-11-8-14-31(4)18-21)30-33-23(20-12-13-20)16-28-25(22)33/h5-7,9-10,15-16,20-21H,8,11-14,17-18H2,1-4H3,(H,29,30)/t21-/m0/s1
InChIKeyPMAZXEZOPMIADN-NRFANRHFSA-N
MW476.63 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate

tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate (PubChem CID 162765217) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
PubChem CID162765217
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Nametert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate
SMILESCN1CCC[C@H](Nc2cc(N(Cc3ccccc3)C(=O)OC(C)(C)C)c3ncc(C4CC4)n3n2)C1
InChIInChI=1S/C27H36N6O2/c1-27(2,3)35-26(34)32(17-19-9-6-5-7-10-19)22-15-24(29-21-11-8-14-31(4)18-21)30-33-23(20-12-13-20)16-28-25(22)33/h5-7,9-10,15-16,20-21H,8,11-14,17-18H2,1-4H3,(H,29,30)/t21-/m0/s1
InChIKeyPMAZXEZOPMIADN-NRFANRHFSA-N
XLogP5.05
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate (CID 162765217) is tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate is CN1CCC[C@H](Nc2cc(N(Cc3ccccc3)C(=O)OC(C)(C)C)c3ncc(C4CC4)n3n2)C1.
What is the InChIKey of tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
The InChIKey is PMAZXEZOPMIADN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-27(2,3)35-26(34)32(17-19-9-6-5-7-10-19)22-15-24(29-21-11-8-14-31(4)18-21)30-33-23(20-12-13-20)16-28-25(22)33/h5-7,9-10,15-16,20-21H,8,11-14,17-18H2,1-4H3,(H,29,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate?
tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate has a molecular weight of 476.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[3-cyclopropyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]imidazo[1,2-b]pyridazin-8-yl]carbamate is sourced from PubChem (CID 162765217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).