[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine

C47H66BClN12O7S2 — CID 157317804

IUPAC[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3[nH]ncc23)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1.[H]/N=C/c1c(NC2CCCCO2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H27BN2O3.C18H22N6O2S.C11H17ClN4O2S/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15(13(14)12-20)21-16-10-5-6-11-22-16;1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17/h7-9,12,16,20-21H,5-6,10-11H2,1-4H3;4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22);6,8H,4-5,7H2,1-3H3/b20-12+;;/t;12-;8-/m.11/s1
InChIKeyBDUUDOISUVILRF-BXDCJLAHSA-N
MW1021.52 g/mol
LogP7.24
Rot. Bonds9

About [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine

[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine (PubChem CID 157317804) has the molecular formula C47H66BClN12O7S2 and a molecular weight of 1021.52 g/mol. Its IUPAC name is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine.

Molecular Properties

Compound Name[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
PubChem CID157317804
Molecular FormulaC47H66BClN12O7S2
Molecular Weight1021.52 g/mol
Exact Mass1020.44
IUPAC Name[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3[nH]ncc23)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1.[H]/N=C/c1c(NC2CCCCO2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H27BN2O3.C18H22N6O2S.C11H17ClN4O2S/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15(13(14)12-20)21-16-10-5-6-11-22-16;1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17/h7-9,12,16,20-21H,5-6,10-11H2,1-4H3;4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22);6,8H,4-5,7H2,1-3H3/b20-12+;;/t;12-;8-/m.11/s1
InChIKeyBDUUDOISUVILRF-BXDCJLAHSA-N
XLogP7.24
TPSA227.61 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.52
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine with MolForge

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Related Compounds

US10392376, Example 23
CID 137417646
4-[4-(1H-indazol-4-yl)-1-(1-methylsulfonylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]morpholine
CID 68185253
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylsulfonyl-N-(2-morpholin-4-ylethyl)piperidin-4-amine
CID 71121561
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine
CID 71121583
4-(1H-indazol-4-yl)-10,10-dimethyl-6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
CID 146233856
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157398507
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]imino-oxo-lambda6-sulfane;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 157541774
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]imino-oxo-lambda6-sulfane;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 158415518
N,N-dimethyl-4-[[4-morpholin-4-yl-6-[2-(oxan-2-yl)indazol-4-yl]-1,3,5-triazin-2-yl]methyl]piperazine-1-carboxamide;4-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide;hydrochloride
CID 158704141
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]imino-oxo-lambda6-sulfane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 159674685
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;3-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-methanimidoylaniline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 160479683
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine;N-[3-[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 161981434

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
The IUPAC name of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine (CID 157317804) is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine.
What is the SMILES notation for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
The canonical SMILES for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3[nH]ncc23)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1.[H]/N=C/c1c(NC2CCCCO2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
The InChIKey is BDUUDOISUVILRF-BXDCJLAHSA-N. The full InChI is InChI=1S/C18H27BN2O3.C18H22N6O2S.C11H17ClN4O2S/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15(13(14)12-20)21-16-10-5-6-11-22-16;1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17/h7-9,12,16,20-21H,5-6,10-11H2,1-4H3;4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22);6,8H,4-5,7H2,1-3H3/b20-12+;;/t;12-;8-/m.11/s1.
What are the key properties of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine has a molecular weight of 1021.52 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;N-[2-methanimidoyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine is sourced from PubChem (CID 157317804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).