cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane

C20H24N6O2S — CID 137422694

IUPACcyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)18-11-17(25-29(2,27)14-3-4-14)23-20(24-18)16-6-8-22-19-15(16)5-7-21-19/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,21,22)/t13-,29-/m1/s1
InChIKeyHNEHJZKGHYOXGG-JYCIKRDWSA-N
MW412.52 g/mol
LogP3.14
Rot. Bonds4

About cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane

cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 137422694) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namecyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID137422694
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Namecyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)18-11-17(25-29(2,27)14-3-4-14)23-20(24-18)16-6-8-22-19-15(16)5-7-21-19/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,21,22)/t13-,29-/m1/s1
InChIKeyHNEHJZKGHYOXGG-JYCIKRDWSA-N
XLogP3.14
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
Ceralasertib
CID 54761306
Alnodesertib
CID 145766632
Ceralasertib
CID 121596701
1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
(3R)-3-methyl-4-[1-[(1R)-1-methylsulfonylethyl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720885
4-(4-(3-methylmorpholin-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-2-yl)-1H-indole
CID 75184787
5-(7-methanesulfonyl-2-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
CID 44183094
5-[4-(Methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1h-indole
CID 23585071
(3S)-4-[2-(1H-indol-5-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 25175568
4-{4-[1-(Methylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244173
6-Methyl-4-{4-[1-(methylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244174

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137422694) is cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is HNEHJZKGHYOXGG-JYCIKRDWSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)18-11-17(25-29(2,27)14-3-4-14)23-20(24-18)16-6-8-22-19-15(16)5-7-21-19/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3,(H,21,22)/t13-,29-/m1/s1.
What are the key properties of cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 412.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 137422694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).