5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C42H46BClF2N12O4 — CID 161364270

IUPAC5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccnc2F)OC1(C)C.Nc1ccc(-c2cc(-c3cccnc3F)nc(N3CCOCC3)n2)cn1.Nc1ccc(-c2cc(Cl)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C18H17FN6O.C13H14ClN5O.C11H15BFNO2/c19-17-13(2-1-5-21-17)15-10-14(12-3-4-16(20)22-11-12)23-18(24-15)25-6-8-26-9-7-25;14-11-7-10(9-1-2-12(15)16-8-9)17-13(18-11)19-3-5-20-6-4-19;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h1-5,10-11H,6-9H2,(H2,20,22);1-2,7-8H,3-6H2,(H2,15,16);5-7H,1-4H3
InChIKeyVPPIVOYVJWPURD-UHFFFAOYSA-N
MW867.17 g/mol
LogP5.29
Rot. Bonds6

About 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 161364270) has the molecular formula C42H46BClF2N12O4 and a molecular weight of 867.17 g/mol. Its IUPAC name is 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID161364270
Molecular FormulaC42H46BClF2N12O4
Molecular Weight867.17 g/mol
Exact Mass866.35
IUPAC Name5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccnc2F)OC1(C)C.Nc1ccc(-c2cc(-c3cccnc3F)nc(N3CCOCC3)n2)cn1.Nc1ccc(-c2cc(Cl)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C18H17FN6O.C13H14ClN5O.C11H15BFNO2/c19-17-13(2-1-5-21-17)15-10-14(12-3-4-16(20)22-11-12)23-18(24-15)25-6-8-26-9-7-25;14-11-7-10(9-1-2-12(15)16-8-9)17-13(18-11)19-3-5-20-6-4-19;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h1-5,10-11H,6-9H2,(H2,20,22);1-2,7-8H,3-6H2,(H2,15,16);5-7H,1-4H3
InChIKeyVPPIVOYVJWPURD-UHFFFAOYSA-N
XLogP5.29
TPSA198.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.17
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 161364270) is 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cccnc2F)OC1(C)C.Nc1ccc(-c2cc(-c3cccnc3F)nc(N3CCOCC3)n2)cn1.Nc1ccc(-c2cc(Cl)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is VPPIVOYVJWPURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O.C13H14ClN5O.C11H15BFNO2/c19-17-13(2-1-5-21-17)15-10-14(12-3-4-16(20)22-11-12)23-18(24-15)25-6-8-26-9-7-25;14-11-7-10(9-1-2-12(15)16-8-9)17-13(18-11)19-3-5-20-6-4-19;1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h1-5,10-11H,6-9H2,(H2,20,22);1-2,7-8H,3-6H2,(H2,15,16);5-7H,1-4H3.
What are the key properties of 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 867.17 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)pyridin-2-amine;5-[6-(2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine;2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 161364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).