4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine

C23H29N5O3S — CID 71584056

IUPAC4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
SMILESCN1CCC(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)(S(C)(=O)=O)CC1
InChIInChI=1S/C23H29N5O3S/c1-27-10-7-23(8-11-27,32(2,29)30)20-16-21(28-12-14-31-15-13-28)26-22(25-20)18-4-3-5-19-17(18)6-9-24-19/h3-6,9,16,24H,7-8,10-15H2,1-2H3
InChIKeyZGDNSSKAULWLPM-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.43
Rot. Bonds4

About 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine

4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 71584056) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID71584056
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
SMILESCN1CCC(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)(S(C)(=O)=O)CC1
InChIInChI=1S/C23H29N5O3S/c1-27-10-7-23(8-11-27,32(2,29)30)20-16-21(28-12-14-31-15-13-28)26-22(25-20)18-4-3-5-19-17(18)6-9-24-19/h3-6,9,16,24H,7-8,10-15H2,1-2H3
InChIKeyZGDNSSKAULWLPM-UHFFFAOYSA-N
XLogP2.43
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine 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
PI-3065
CID 24937012
Ceralasertib
CID 54761306
Avitriptan
CID 133081
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
(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
US10392376, Example 1
CID 137417618
US10392376, Example 46a
CID 137422694
US11434233, Example 46b
CID 145766625
5-[4-(Methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1h-indole
CID 23585071

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine (CID 71584056) is 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine is CN1CCC(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)(S(C)(=O)=O)CC1.
What is the InChIKey of 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is ZGDNSSKAULWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-27-10-7-23(8-11-27,32(2,29)30)20-16-21(28-12-14-31-15-13-28)26-22(25-20)18-4-3-5-19-17(18)6-9-24-19/h3-6,9,16,24H,7-8,10-15H2,1-2H3.
What are the key properties of 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine?
4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 455.58 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 71584056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).