2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide

C24H30N4O4S — CID 159878955

IUPAC2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
SMILESCCOc1cc(-c2nc(N3CCOC[C@H]3C)cc(C3(C)CCCS3(=O)=O)n2)c2c(n1)CC=C2
InChIInChI=1S/C24H30N4O4S/c1-4-32-22-13-18(17-7-5-8-19(17)25-22)23-26-20(24(3)9-6-12-33(24,29)30)14-21(27-23)28-10-11-31-15-16(28)2/h5,7,13-14,16H,4,6,8-12,15H2,1-3H3/t16-,24?/m1/s1
InChIKeyMCVBEXCGQUDIJY-YAOANENCSA-N
MW470.60 g/mol
LogP3.16
Rot. Bonds5

About 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide

2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide (PubChem CID 159878955) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
PubChem CID159878955
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
SMILESCCOc1cc(-c2nc(N3CCOC[C@H]3C)cc(C3(C)CCCS3(=O)=O)n2)c2c(n1)CC=C2
InChIInChI=1S/C24H30N4O4S/c1-4-32-22-13-18(17-7-5-8-19(17)25-22)23-26-20(24(3)9-6-12-33(24,29)30)14-21(27-23)28-10-11-31-15-16(28)2/h5,7,13-14,16H,4,6,8-12,15H2,1-3H3/t16-,24?/m1/s1
InChIKeyMCVBEXCGQUDIJY-YAOANENCSA-N
XLogP3.16
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 161359673
(2R)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methyl-4-pyridinyl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 160652571
(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498405
2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
CID 137498370
[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 157051682
1-[(3S)-3-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 159086952
methyl 4-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 162245489
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile
CID 157137066
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
CID 68761442
1-[4-[4-(1-cyclopentylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 68955563
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?
The IUPAC name of 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide (CID 159878955) is 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide.
What is the SMILES notation for 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?
The canonical SMILES for 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide is CCOc1cc(-c2nc(N3CCOC[C@H]3C)cc(C3(C)CCCS3(=O)=O)n2)c2c(n1)CC=C2.
What is the InChIKey of 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?
The InChIKey is MCVBEXCGQUDIJY-YAOANENCSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-32-22-13-18(17-7-5-8-19(17)25-22)23-26-20(24(3)9-6-12-33(24,29)30)14-21(27-23)28-10-11-31-15-16(28)2/h5,7,13-14,16H,4,6,8-12,15H2,1-3H3/t16-,24?/m1/s1.
What are the key properties of 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?
2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide has a molecular weight of 470.60 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide is sourced from PubChem (CID 159878955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).