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

C21H26N6O2S — CID 137417652

IUPAC[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]c(C4CC4)cc23)n1
InChIInChI=1S/C21H26N6O2S/c1-13-12-29-9-8-27(13)19-11-18(26-30(2,3)28)24-21(25-19)15-6-7-22-20-16(15)10-17(23-20)14-4-5-14/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyJPKJHZNQDBWTCL-CYBMUJFWSA-N
MW426.55 g/mol
LogP3.48
Rot. Bonds4

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

[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 137417652) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID137417652
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]c(C4CC4)cc23)n1
InChIInChI=1S/C21H26N6O2S/c1-13-12-29-9-8-27(13)19-11-18(26-30(2,3)28)24-21(25-19)15-6-7-22-20-16(15)10-17(23-20)14-4-5-14/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyJPKJHZNQDBWTCL-CYBMUJFWSA-N
XLogP3.48
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
Ceralasertib
CID 54761306
Ceralasertib
CID 121596701
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)pyrrole-2-carbonitrile
CID 89915073
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69812740
(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
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720886
4-(4-(3-methylmorpholin-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-2-yl)-1H-indole
CID 75184787

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 137417652) is [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]c(C4CC4)cc23)n1.
What is the InChIKey of [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is JPKJHZNQDBWTCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-13-12-29-9-8-27(13)19-11-18(26-30(2,3)28)24-21(25-19)15-6-7-22-20-16(15)10-17(23-20)14-4-5-14/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 426.55 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 137417652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).