(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide

C20H24N6O2S — CID 166663927

IUPAC(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide
SMILES[H]N=[S@@]1(=O)Cc2c(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)nc2C1(C)C
InChIInChI=1S/C20H24N6O2S/c1-12-10-28-9-8-26(12)19-15-11-29(21,27)20(2,3)16(15)24-18(25-19)14-5-7-23-17-13(14)4-6-22-17/h4-7,12,21H,8-11H2,1-3H3,(H,22,23)/t12-,29-/m1/s1
InChIKeyOPFYKRCGJHDZPN-XETJZTBLSA-N
MW412.52 g/mol
LogP3.04
Rot. Bonds2

About (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide

(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide (PubChem CID 166663927) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide.

Molecular Properties

Compound Name(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide
PubChem CID166663927
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide
SMILES[H]N=[S@@]1(=O)Cc2c(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)nc2C1(C)C
InChIInChI=1S/C20H24N6O2S/c1-12-10-28-9-8-26(12)19-15-11-29(21,27)20(2,3)16(15)24-18(25-19)14-5-7-23-17-13(14)4-6-22-17/h4-7,12,21H,8-11H2,1-3H3,(H,22,23)/t12-,29-/m1/s1
InChIKeyOPFYKRCGJHDZPN-XETJZTBLSA-N
XLogP3.04
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide with MolForge

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Related Compounds

6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine
CID 150060107
[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone
CID 175497144
(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
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
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
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
(3R)-3-methyl-4-[7-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 164581572
(3R)-3-methyl-4-[7-pyridin-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 175865159
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
3-[(3R)-3-methylmorpholin-4-yl]-1-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazin-2-one
CID 164520884
(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 170343302
(3R)-4-[7-(1,4-dimethylpyrazol-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581564

Frequently Asked Questions

What is the IUPAC name of (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide?
The IUPAC name of (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide (CID 166663927) is (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide.
What is the SMILES notation for (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide?
The canonical SMILES for (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide is [H]N=[S@@]1(=O)Cc2c(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)nc2C1(C)C.
What is the InChIKey of (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide?
The InChIKey is OPFYKRCGJHDZPN-XETJZTBLSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-12-10-28-9-8-26(12)19-15-11-29(21,27)20(2,3)16(15)24-18(25-19)14-5-7-23-17-13(14)4-6-22-17/h4-7,12,21H,8-11H2,1-3H3,(H,22,23)/t12-,29-/m1/s1.
What are the key properties of (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide?
(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide has a molecular weight of 412.52 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide is sourced from PubChem (CID 166663927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).