[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone

C29H31N5O4S — CID 166176974

IUPAC[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIInChI=1S/C29H31N5O4S/c1-18-17-38-14-13-33(18)27-23-16-34(28(35)19-7-5-8-20(15-19)39(4,36)37)29(2,3)25(23)31-26(32-27)22-9-6-10-24-21(22)11-12-30-24/h5-12,15,18,30H,13-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyLKHMVKNMSWRHJH-GOSISDBHSA-N
MW545.67 g/mol
LogP4.14
Rot. Bonds4

About [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone

[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 166176974) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID166176974
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C
InChIInChI=1S/C29H31N5O4S/c1-18-17-38-14-13-33(18)27-23-16-34(28(35)19-7-5-8-20(15-19)39(4,36)37)29(2,3)25(23)31-26(32-27)22-9-6-10-24-21(22)11-12-30-24/h5-12,15,18,30H,13-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyLKHMVKNMSWRHJH-GOSISDBHSA-N
XLogP4.14
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone with MolForge

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Related Compounds

Tak-901
CID 16124208
(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
N-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 68277492
4-(4-(3-methylmorpholin-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-2-yl)-1H-indole
CID 75184787
N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfonylbenzamide
CID 52940645
4-[2-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)pyrimidin-4-yl]morpholine
CID 71584055
4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
CID 71584056
4-[6-[1-(benzenesulfonyl)cyclopropyl]-2-(1H-indol-4-yl)pyrimidin-4-yl]morpholine
CID 71584163
N-methyl-4-[4-(1-methylsulfonylcyclopropyl)-6-morpholin-4-ylpyrimidin-2-yl]-1H-indole-6-carboxamide
CID 71584419
4-{4-[4-(Methylsulfonyl)piperidin-4-yl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244259
(3S)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 46244453
5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
CID 52914938

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone (CID 166176974) is [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone is C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1cccc(S(C)(=O)=O)c1)C2(C)C.
What is the InChIKey of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is LKHMVKNMSWRHJH-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-18-17-38-14-13-33(18)27-23-16-34(28(35)19-7-5-8-20(15-19)39(4,36)37)29(2,3)25(23)31-26(32-27)22-9-6-10-24-21(22)11-12-30-24/h5-12,15,18,30H,13-14,16-17H2,1-4H3/t18-/m1/s1.
What are the key properties of [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone?
[2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 545.67 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-4-yl)-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 166176974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).