4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide

C21H25N5O3S — CID 118890844

IUPAC4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(C2CCS(=O)(=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C21H25N5O3S/c1-14-13-29-9-8-26(14)19-12-17(15-4-10-30(27,28)11-5-15)16-2-6-22-21(20(16)24-19)18-3-7-23-25-18/h2-3,6-7,12,14-15H,4-5,8-11,13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyQWRCTZZUCIJJMB-CQSZACIVSA-N
MW427.53 g/mol
LogP2.54
Rot. Bonds3

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

4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide (PubChem CID 118890844) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide
PubChem CID118890844
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(C2CCS(=O)(=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C21H25N5O3S/c1-14-13-29-9-8-26(14)19-12-17(15-4-10-30(27,28)11-5-15)16-2-6-22-21(20(16)24-19)18-3-7-23-25-18/h2-3,6-7,12,14-15H,4-5,8-11,13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyQWRCTZZUCIJJMB-CQSZACIVSA-N
XLogP2.54
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]thiane 1,1-dioxide?
The IUPAC name of 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide (CID 118890844) is 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide is C[C@@H]1COCCN1c1cc(C2CCS(=O)(=O)CC2)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]thiane 1,1-dioxide?
The InChIKey is QWRCTZZUCIJJMB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-13-29-9-8-26(14)19-12-17(15-4-10-30(27,28)11-5-15)16-2-6-22-21(20(16)24-19)18-3-7-23-25-18/h2-3,6-7,12,14-15H,4-5,8-11,13H2,1H3,(H,23,25)/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]thiane 1,1-dioxide?
4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiane 1,1-dioxide has a molecular weight of 427.53 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]thiane 1,1-dioxide is sourced from PubChem (CID 118890844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).