4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine

C20H21FN4O3S — CID 46244258

IUPAC4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(F)cc4[nH]ccc34)n2)CC1
InChIInChI=1S/C20H21FN4O3S/c1-29(26,27)20(3-4-20)17-12-18(25-6-8-28-9-7-25)24-19(23-17)15-10-13(21)11-16-14(15)2-5-22-16/h2,5,10-12,22H,3-4,6-9H2,1H3
InChIKeyIGGYZSWYQFTWLO-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.63
Rot. Bonds4

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

4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (PubChem CID 46244258) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
PubChem CID46244258
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(F)cc4[nH]ccc34)n2)CC1
InChIInChI=1S/C20H21FN4O3S/c1-29(26,27)20(3-4-20)17-12-18(25-6-8-28-9-7-25)24-19(23-17)15-10-13(21)11-16-14(15)2-5-22-16/h2,5,10-12,22H,3-4,6-9H2,1H3
InChIKeyIGGYZSWYQFTWLO-UHFFFAOYSA-N
XLogP2.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
Ceralasertib
CID 54761306
PI-3065
CID 24937012
Ceralasertib
CID 121596701
(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
4-(4-(3-methylmorpholin-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-2-yl)-1H-indole
CID 75184787
(3R)-4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720884
N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide
CID 155518146
2-(1H-Indol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11634899
1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 11677284
5-[4-(Methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1h-indole
CID 23585071
N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 24936353

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine (CID 46244258) is 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(F)cc4[nH]ccc34)n2)CC1.
What is the InChIKey of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
The InChIKey is IGGYZSWYQFTWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-29(26,27)20(3-4-20)17-12-18(25-6-8-28-9-7-25)24-19(23-17)15-10-13(21)11-16-14(15)2-5-22-16/h2,5,10-12,22H,3-4,6-9H2,1H3.
What are the key properties of 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine?
4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine has a molecular weight of 416.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 46244258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).