4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide

C20H24N6O3S — CID 118890760

IUPAC4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C20H24N6O3S/c1-14-13-29-7-6-26(14)18-12-17(25-30(27)10-8-28-9-11-30)15-2-4-21-20(19(15)23-18)16-3-5-22-24-16/h2-5,12,14H,6-11,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyKVPIGABFZIBRNH-CQSZACIVSA-N
MW428.52 g/mol
LogP2.37
Rot. Bonds3

About 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide

4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide (PubChem CID 118890760) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide
PubChem CID118890760
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C20H24N6O3S/c1-14-13-29-7-6-26(14)18-12-17(25-30(27)10-8-28-9-11-30)15-2-4-21-20(19(15)23-18)16-3-5-22-24-16/h2-5,12,14H,6-11,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyKVPIGABFZIBRNH-CQSZACIVSA-N
XLogP2.37
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?
The IUPAC name of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide (CID 118890760) is 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide.
What is the SMILES notation for 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?
The canonical SMILES for 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide is C[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)c2ccnc(-c3ccn[nH]3)c2n1.
What is the InChIKey of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?
The InChIKey is KVPIGABFZIBRNH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-14-13-29-7-6-26(14)18-12-17(25-30(27)10-8-28-9-11-30)15-2-4-21-20(19(15)23-18)16-3-5-22-24-16/h2-5,12,14H,6-11,13H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?
4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide has a molecular weight of 428.52 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide is sourced from PubChem (CID 118890760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).