(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine

C21H24N6O3S — CID 167269527

IUPAC(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCC(n1ncc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc21)S(C)(=O)=O
InChIInChI=1S/C21H24N6O3S/c1-13-12-30-10-9-26(13)20-17-11-23-27(14(2)31(3,28)29)21(17)25-19(24-20)16-5-4-6-18-15(16)7-8-22-18/h4-8,11,13-14,22H,9-10,12H2,1-3H3/t13-,14?/m1/s1
InChIKeyYARQFFDOFQQKKS-KWCCSABGSA-N
MW440.53 g/mol
LogP2.76
Rot. Bonds4

About (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 167269527) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID167269527
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCC(n1ncc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc21)S(C)(=O)=O
InChIInChI=1S/C21H24N6O3S/c1-13-12-30-10-9-26(13)20-17-11-23-27(14(2)31(3,28)29)21(17)25-19(24-20)16-5-4-6-18-15(16)7-8-22-18/h4-8,11,13-14,22H,9-10,12H2,1-3H3/t13-,14?/m1/s1
InChIKeyYARQFFDOFQQKKS-KWCCSABGSA-N
XLogP2.76
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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-[6-(1H-indol-4-yl)-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269705
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
(3R)-3-methyl-4-[7-methylsulfonyl-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 168874303
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
(3R)-4-[2-(1H-indol-4-yl)-6-(3-methylimidazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175965702
(3R)-4-[5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-methylmorpholine
CID 167270367
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154
(3R)-4-[6-(2-fluoro-3-pyridinyl)-2-(1H-indol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175965732
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
(3R)-4-[2-(1H-indol-4-yl)-7-piperidin-3-ylquinazolin-4-yl]-3-methylmorpholine
CID 167270193
(3R)-4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720884

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine (CID 167269527) is (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine is CC(n1ncc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc21)S(C)(=O)=O.
What is the InChIKey of (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is YARQFFDOFQQKKS-KWCCSABGSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13-12-30-10-9-26(13)20-17-11-23-27(14(2)31(3,28)29)21(17)25-19(24-20)16-5-4-6-18-15(16)7-8-22-18/h4-8,11,13-14,22H,9-10,12H2,1-3H3/t13-,14?/m1/s1.
What are the key properties of (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 440.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 167269527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).