6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C20H22N6O4S — CID 149307446

IUPAC6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESC[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1
InChIInChI=1S/C20H22N6O4S/c1-11-10-29-6-5-26(11)19-16-17(20(31(2,27)28)7-12(8-20)30-16)23-18(24-19)15-13-3-4-21-14(13)9-22-25-15/h3-4,9,11-12,21H,5-8,10H2,1-2H3/t11-,12?,20?/m1/s1
InChIKeyXXYLURFNVQIEQG-BMTQXLHTSA-N
MW442.50 g/mol
LogP1.43
Rot. Bonds3

About 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 149307446) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID149307446
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESC[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1
InChIInChI=1S/C20H22N6O4S/c1-11-10-29-6-5-26(11)19-16-17(20(31(2,27)28)7-12(8-20)30-16)23-18(24-19)15-13-3-4-21-14(13)9-22-25-15/h3-4,9,11-12,21H,5-8,10H2,1-2H3/t11-,12?,20?/m1/s1
InChIKeyXXYLURFNVQIEQG-BMTQXLHTSA-N
XLogP1.43
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 149307446) is 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is C[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1.
What is the InChIKey of 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is XXYLURFNVQIEQG-BMTQXLHTSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-11-10-29-6-5-26(11)19-16-17(20(31(2,27)28)7-12(8-20)30-16)23-18(24-19)15-13-3-4-21-14(13)9-22-25-15/h3-4,9,11-12,21H,5-8,10H2,1-2H3/t11-,12?,20?/m1/s1.
What are the key properties of 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 442.50 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-4-(1H-pyrrolo[2,3-d]pyridazin-4-yl)-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 149307446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).