N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C23H27N7O4 — CID 154605242

IUPACN-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(C3[C@H]4COC[C@@H]34)c2=O)nn2c(C(=O)N[C@H]3CC[C@@H]3OC)cnc12
InChIInChI=1S/C23H27N7O4/c1-24-16-8-19(26-15-4-3-7-29(23(15)32)20-12-10-34-11-13(12)20)28-30-17(9-25-21(16)30)22(31)27-14-5-6-18(14)33-2/h3-4,7-9,12-14,18,20,24H,5-6,10-11H2,1-2H3,(H,26,28)(H,27,31)/t12-,13+,14-,18-,20?/m0/s1
InChIKeyYXMLNURYNDVLAF-SOFQFVADSA-N
MW465.51 g/mol
LogP1.40
Rot. Bonds7

About N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 154605242) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID154605242
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC NameN-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(C3[C@H]4COC[C@@H]34)c2=O)nn2c(C(=O)N[C@H]3CC[C@@H]3OC)cnc12
InChIInChI=1S/C23H27N7O4/c1-24-16-8-19(26-15-4-3-7-29(23(15)32)20-12-10-34-11-13(12)20)28-30-17(9-25-21(16)30)22(31)27-14-5-6-18(14)33-2/h3-4,7-9,12-14,18,20,24H,5-6,10-11H2,1-2H3,(H,26,28)(H,27,31)/t12-,13+,14-,18-,20?/m0/s1
InChIKeyYXMLNURYNDVLAF-SOFQFVADSA-N
XLogP1.40
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 154605242) is N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccn(C3[C@H]4COC[C@@H]34)c2=O)nn2c(C(=O)N[C@H]3CC[C@@H]3OC)cnc12.
What is the InChIKey of N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is YXMLNURYNDVLAF-SOFQFVADSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-24-16-8-19(26-15-4-3-7-29(23(15)32)20-12-10-34-11-13(12)20)28-30-17(9-25-21(16)30)22(31)27-14-5-6-18(14)33-2/h3-4,7-9,12-14,18,20,24H,5-6,10-11H2,1-2H3,(H,26,28)(H,27,31)/t12-,13+,14-,18-,20?/m0/s1.
What are the key properties of N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methoxycyclobutyl]-8-(methylamino)-6-[[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 154605242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).