6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile

C20H21N5O3S — CID 59477191

IUPAC6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3c(C#N)c[nH]c3c2)n1
InChIInChI=1S/C20H21N5O3S/c1-13-11-28-6-5-25(13)19-8-16(12-29(2,26)27)23-20(24-19)14-3-4-17-15(9-21)10-22-18(17)7-14/h3-4,7-8,10,13,22H,5-6,11-12H2,1-2H3/t13-/m0/s1
InChIKeySBJADCYRCSJFEM-ZDUSSCGKSA-N
MW411.49 g/mol
LogP2.27
Rot. Bonds4

About 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile

6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile (PubChem CID 59477191) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile
PubChem CID59477191
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile
SMILESC[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3c(C#N)c[nH]c3c2)n1
InChIInChI=1S/C20H21N5O3S/c1-13-11-28-6-5-25(13)19-8-16(12-29(2,26)27)23-20(24-19)14-3-4-17-15(9-21)10-22-18(17)7-14/h3-4,7-8,10,13,22H,5-6,11-12H2,1-2H3/t13-/m0/s1
InChIKeySBJADCYRCSJFEM-ZDUSSCGKSA-N
XLogP2.27
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indol-3-amine
CID 70273310
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 24804328
1-ethyl-3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427636
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
1-[2-fluoro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24804495
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 24802840
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379985
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174
(2R,6S)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]morpholine
CID 68506449
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile?
The IUPAC name of 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile (CID 59477191) is 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile?
The canonical SMILES for 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile is C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3c(C#N)c[nH]c3c2)n1.
What is the InChIKey of 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile?
The InChIKey is SBJADCYRCSJFEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-11-28-6-5-25(13)19-8-16(12-29(2,26)27)23-20(24-19)14-3-4-17-15(9-21)10-22-18(17)7-14/h3-4,7-8,10,13,22H,5-6,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile?
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile has a molecular weight of 411.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 59477191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).