(2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine

C23H27N5O3 — CID 78323250

IUPAC(2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine
SMILESCOC[C@H]1CCCN1c1cccc2oc(-c3cnc4ccc(OC[C@@H](C)N)nn34)cc12
InChIInChI=1S/C23H27N5O3/c1-15(24)13-30-23-9-8-22-25-12-19(28(22)26-23)21-11-17-18(6-3-7-20(17)31-21)27-10-4-5-16(27)14-29-2/h3,6-9,11-12,15-16H,4-5,10,13-14,24H2,1-2H3/t15-,16-/m1/s1
InChIKeyNGQBKGWARKIZLG-HZPDHXFCSA-N
MW421.50 g/mol
LogP3.48
Rot. Bonds7

About (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine

(2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine (PubChem CID 78323250) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine.

Molecular Properties

Compound Name(2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine
PubChem CID78323250
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine
SMILESCOC[C@H]1CCCN1c1cccc2oc(-c3cnc4ccc(OC[C@@H](C)N)nn34)cc12
InChIInChI=1S/C23H27N5O3/c1-15(24)13-30-23-9-8-22-25-12-19(28(22)26-23)21-11-17-18(6-3-7-20(17)31-21)27-10-4-5-16(27)14-29-2/h3,6-9,11-12,15-16H,4-5,10,13-14,24H2,1-2H3/t15-,16-/m1/s1
InChIKeyNGQBKGWARKIZLG-HZPDHXFCSA-N
XLogP3.48
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
CID 123964951
2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane
CID 144686364
(2S)-1-[3-[4-(2,2-dimethylpropoxy)furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine
CID 71621413
3-[[2-[6-(2-aminopropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridin-4-yl]-methylamino]propan-1-ol
CID 123271516
3-[[2-[6-[(2S)-2-aminopropoxy]imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridin-4-yl]-methylamino]propan-1-ol
CID 90358338
(5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one
CID 90358318
3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
CID 90358363
2-[3-(4-methoxyfuro[3,2-c]pyridin-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine
CID 78137241
(2S)-1-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-amine
CID 129171531
3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
CID 90368885
(2R)-2-[[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxymethyl]morpholine
CID 71744404
1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one
CID 90368898

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine?
The IUPAC name of (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine (CID 78323250) is (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine.
What is the SMILES notation for (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine?
The canonical SMILES for (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine is COC[C@H]1CCCN1c1cccc2oc(-c3cnc4ccc(OC[C@@H](C)N)nn34)cc12.
What is the InChIKey of (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine?
The InChIKey is NGQBKGWARKIZLG-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(24)13-30-23-9-8-22-25-12-19(28(22)26-23)21-11-17-18(6-3-7-20(17)31-21)27-10-4-5-16(27)14-29-2/h3,6-9,11-12,15-16H,4-5,10,13-14,24H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine?
(2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine has a molecular weight of 421.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine is sourced from PubChem (CID 78323250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).