3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C20H25N7OS — CID 142533087

IUPAC3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCC1COCCN1c1cc(N2CCCN(C)S2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H25N7OS/c1-14-13-28-11-10-26(14)17-12-18(27-9-3-8-25(2)29-27)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)
InChIKeyXANWMRGFPNKNAF-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.95
Rot. Bonds3

About 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 142533087) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID142533087
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCC1COCCN1c1cc(N2CCCN(C)S2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H25N7OS/c1-14-13-28-11-10-26(14)17-12-18(27-9-3-8-25(2)29-27)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)
InChIKeyXANWMRGFPNKNAF-UHFFFAOYSA-N
XLogP2.95
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167562082
5-methyl-2-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-2,3-dihydrothiophene 1,1-dioxide
CID 137498314
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498405
3-methyl-4-[6-(1-methylsulfanylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533131
(3R)-4-[6-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167555090
(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167532742
(Z)-1-[amino(cyclopropyl)amino]-1-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]prop-1-en-2-amine
CID 139406127
(3R)-3-methyl-4-[6-(1-methylsulfonylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 137498333
2-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 155376228

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 142533087) is 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is CC1COCCN1c1cc(N2CCCN(C)S2)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is XANWMRGFPNKNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-14-13-28-11-10-26(14)17-12-18(27-9-3-8-25(2)29-27)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).
What are the key properties of 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 411.54 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 142533087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).