(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine

C20H25N5O3S — CID 25175884

IUPAC(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C20H25N5O3S/c1-13-12-28-8-7-25(13)17-10-16(20(2,3)29(4,26)27)23-19(24-17)15-9-14-5-6-21-18(14)22-11-15/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyBCUSZDMIYVJPTG-ZDUSSCGKSA-N
MW415.52 g/mol
LogP2.52
Rot. Bonds4

About (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine

(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine (PubChem CID 25175884) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
PubChem CID25175884
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C20H25N5O3S/c1-13-12-28-8-7-25(13)17-10-16(20(2,3)29(4,26)27)23-19(24-17)15-9-14-5-6-21-18(14)22-11-15/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyBCUSZDMIYVJPTG-ZDUSSCGKSA-N
XLogP2.52
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

1-cyclopropyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]-2-pyridinyl]urea
CID 57462611
4-hydroxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]piperidine-1-carboxamide
CID 59380009
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1H-pyrazol-5-yl)urea
CID 57427693
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
4-[6-(2-methylsulfanylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 143742170
1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-ethylurea
CID 57427699
1-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]piperidin-4-amine
CID 57427723
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-(1-pyridin-3-ylethyl)urea
CID 57427713
1-[2,6-difluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 57427700
[1-[2-(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
CID 154961462
imino-methyl-[2-[6-[(3R)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]propan-2-yl]-oxo-λ6-sulfane
CID 166756320

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine (CID 25175884) is (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine is C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cnc3[nH]ccc3c2)n1.
What is the InChIKey of (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
The InChIKey is BCUSZDMIYVJPTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13-12-28-8-7-25(13)17-10-16(20(2,3)29(4,26)27)23-19(24-17)15-9-14-5-6-21-18(14)22-11-15/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine has a molecular weight of 415.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 25175884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).