(3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine

C22H26N4O3S — CID 71584421

IUPAC(3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C22H26N4O3S/c1-3-15-14-29-12-11-26(15)20-13-19(22(8-9-22)30(2,27)28)24-21(25-20)17-5-4-6-18-16(17)7-10-23-18/h4-7,10,13,15,23H,3,8-9,11-12,14H2,1-2H3/t15-/m1/s1
InChIKeyIPEFLCUWGQVWOL-OAHLLOKOSA-N
MW426.54 g/mol
LogP3.27
Rot. Bonds5

About (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine

(3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (PubChem CID 71584421) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
PubChem CID71584421
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIInChI=1S/C22H26N4O3S/c1-3-15-14-29-12-11-26(15)20-13-19(22(8-9-22)30(2,27)28)24-21(25-20)17-5-4-6-18-16(17)7-10-23-18/h4-7,10,13,15,23H,3,8-9,11-12,14H2,1-2H3/t15-/m1/s1
InChIKeyIPEFLCUWGQVWOL-OAHLLOKOSA-N
XLogP3.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (CID 71584421) is (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is CC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1.
What is the InChIKey of (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The InChIKey is IPEFLCUWGQVWOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-15-14-29-12-11-26(15)20-13-19(22(8-9-22)30(2,27)28)24-21(25-20)17-5-4-6-18-16(17)7-10-23-18/h4-7,10,13,15,23H,3,8-9,11-12,14H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
(3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine has a molecular weight of 426.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 71584421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).