4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine

C23H28N4O3S — CID 75184871

IUPAC4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(C2(S(=O)(=O)C(C)C)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C23H28N4O3S/c1-15(2)31(28,29)23(8-9-23)20-13-21(27-11-12-30-14-16(27)3)26-22(25-20)18-5-4-6-19-17(18)7-10-24-19/h4-7,10,13,15-16,24H,8-9,11-12,14H2,1-3H3
InChIKeyRAYVSIQOIYUPAB-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.66
Rot. Bonds5

About 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine

4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 75184871) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID75184871
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCC1COCCN1c1cc(C2(S(=O)(=O)C(C)C)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C23H28N4O3S/c1-15(2)31(28,29)23(8-9-23)20-13-21(27-11-12-30-14-16(27)3)26-22(25-20)18-5-4-6-19-17(18)7-10-24-19/h4-7,10,13,15-16,24H,8-9,11-12,14H2,1-3H3
InChIKeyRAYVSIQOIYUPAB-UHFFFAOYSA-N
XLogP3.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dichloropalladium;(3R)-4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine;bis(triphenylphosphane)
CID 173214634
dichloropalladium;(3R)-4-[2-(1H-indol-4-yl)-6-(4-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;bis(triphenylphosphane)
CID 173214970
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
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154
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
(3R)-3-methyl-4-[6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
CID 141272787
4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033
2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 177380499
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 154961493
(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269527
(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 170343302

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine (CID 75184871) is 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine is CC1COCCN1c1cc(C2(S(=O)(=O)C(C)C)CC2)nc(-c2cccc3[nH]ccc23)n1.
What is the InChIKey of 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is RAYVSIQOIYUPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15(2)31(28,29)23(8-9-23)20-13-21(27-11-12-30-14-16(27)3)26-22(25-20)18-5-4-6-19-17(18)7-10-24-19/h4-7,10,13,15-16,24H,8-9,11-12,14H2,1-3H3.
What are the key properties of 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine?
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 440.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 75184871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).