(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

C40H46BCl3N8O4 — CID 167581075

IUPAC(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
SMILESCC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cccc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(Cl)nc(Cl)n1
InChIInChI=1S/C17H17ClN4O.C14H18BNO2.C9H11Cl2N3O/c1-11-10-23-8-7-22(11)16-9-15(18)20-17(21-16)13-3-2-4-14-12(13)5-6-19-14;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-6-5-15-3-2-14(6)8-4-7(10)12-9(11)13-8/h2-6,9,11,19H,7-8,10H2,1H3;5-9,16H,1-4H3;4,6H,2-3,5H2,1H3/t11-;;6-/m1.1/s1
InChIKeyHEMXLFSXVKGMPQ-SOLXEKSQSA-N
MW820.03 g/mol
LogP7.98
Rot. Bonds4

About (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

(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 (PubChem CID 167581075) has the molecular formula C40H46BCl3N8O4 and a molecular weight of 820.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167581075
Molecular FormulaC40H46BCl3N8O4
Molecular Weight820.03 g/mol
Exact Mass818.28
IUPAC Name(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
SMILESCC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cccc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(Cl)nc(Cl)n1
InChIInChI=1S/C17H17ClN4O.C14H18BNO2.C9H11Cl2N3O/c1-11-10-23-8-7-22(11)16-9-15(18)20-17(21-16)13-3-2-4-14-12(13)5-6-19-14;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-6-5-15-3-2-14(6)8-4-7(10)12-9(11)13-8/h2-6,9,11,19H,7-8,10H2,1H3;5-9,16H,1-4H3;4,6H,2-3,5H2,1H3/t11-;;6-/m1.1/s1
InChIKeyHEMXLFSXVKGMPQ-SOLXEKSQSA-N
XLogP7.98
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
carbanide;(3R)-4-(2,6-dichloropyrimidin-4-yl)-3-methylmorpholine;[4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol;ethane;methane;methyl 4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;tungsten
CID 160504200
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
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
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
(3R)-4-[5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-methylmorpholine
CID 167270367
(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 170343302
(3R)-4-[6-(1H-indol-4-yl)-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269705
dichloropalladium;(3R)-4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine;bis(triphenylphosphane)
CID 173214634
6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OB(c2cccc3[nH]ccc23)OC1(C)C.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cccc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(Cl)nc(Cl)n1.
What is the InChIKey of (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?
The InChIKey is HEMXLFSXVKGMPQ-SOLXEKSQSA-N. The full InChI is InChI=1S/C17H17ClN4O.C14H18BNO2.C9H11Cl2N3O/c1-11-10-23-8-7-22(11)16-9-15(18)20-17(21-16)13-3-2-4-14-12(13)5-6-19-14;1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12;1-6-5-15-3-2-14(6)8-4-7(10)12-9(11)13-8/h2-6,9,11,19H,7-8,10H2,1H3;5-9,16H,1-4H3;4,6H,2-3,5H2,1H3/t11-;;6-/m1.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 820.03 g/mol, XLogP of 7.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167581075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).