2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide

C21H24N4O3S — CID 177380499

IUPAC2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(C2CCCS2(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C21H24N4O3S/c1-14-13-28-10-9-25(14)20-12-18(19-6-3-11-29(19,26)27)23-21(24-20)16-4-2-5-17-15(16)7-8-22-17/h2,4-5,7-8,12,14,19,22H,3,6,9-11,13H2,1H3/t14-,19?/m1/s1
InChIKeyQVHPJUVSFRPYAB-MJTSIZKDSA-N
MW412.52 g/mol
LogP3.10
Rot. Bonds3

About 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide

2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (PubChem CID 177380499) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
PubChem CID177380499
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc(C2CCCS2(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C21H24N4O3S/c1-14-13-28-10-9-25(14)20-12-18(19-6-3-11-29(19,26)27)23-21(24-20)16-4-2-5-17-15(16)7-8-22-17/h2,4-5,7-8,12,14,19,22H,3,6,9-11,13H2,1H3/t14-,19?/m1/s1
InChIKeyQVHPJUVSFRPYAB-MJTSIZKDSA-N
XLogP3.10
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498325
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033
6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
CID 137498437
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
(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
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
5-methyl-2-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-2,3-dihydrothiophene 1,1-dioxide
CID 137498314
(3R)-4-[6-chloro-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloropyrimidin-4-yl)-3-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 167581075
2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498347
5-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]pyridine-3-carboxamide
CID 168831993

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The IUPAC name of 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (CID 177380499) is 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is C[C@@H]1COCCN1c1cc(C2CCCS2(=O)=O)nc(-c2cccc3[nH]ccc23)n1.
What is the InChIKey of 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The InChIKey is QVHPJUVSFRPYAB-MJTSIZKDSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-13-28-10-9-25(14)20-12-18(19-6-3-11-29(19,26)27)23-21(24-20)16-4-2-5-17-15(16)7-8-22-17/h2,4-5,7-8,12,14,19,22H,3,6,9-11,13H2,1H3/t14-,19?/m1/s1.
What are the key properties of 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide has a molecular weight of 412.52 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 177380499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).