2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide

C20H25N7O3S — CID 137498337

IUPAC2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(N2CCCN(C)S2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H25N7O3S/c1-14-13-30-11-10-26(14)17-12-18(27-9-3-8-25(2)31(27,28)29)24-20(23-17)16-5-7-22-19-15(16)4-6-21-19/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyWKRLSDYBEGDEDI-CQSZACIVSA-N
MW443.53 g/mol
LogP1.63
Rot. Bonds3

About 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide

2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide (PubChem CID 137498337) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide
PubChem CID137498337
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(N2CCCN(C)S2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H25N7O3S/c1-14-13-30-11-10-26(14)17-12-18(27-9-3-8-25(2)31(27,28)29)24-20(23-17)16-5-7-22-19-15(16)4-6-21-19/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyWKRLSDYBEGDEDI-CQSZACIVSA-N
XLogP1.63
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide?
The IUPAC name of 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide (CID 137498337) is 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide.
What is the SMILES notation for 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide?
The canonical SMILES for 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide is C[C@@H]1COCCN1c1cc(N2CCCN(C)S2(=O)=O)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide?
The InChIKey is WKRLSDYBEGDEDI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N7O3S/c1-14-13-30-11-10-26(14)17-12-18(27-9-3-8-25(2)31(27,28)29)24-20(23-17)16-5-7-22-19-15(16)4-6-21-19/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide?
2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide has a molecular weight of 443.53 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,2,6-thiadiazinane 1,1-dioxide is sourced from PubChem (CID 137498337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).