2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane

C27H30BClF4N12O2 — CID 159503319

IUPAC2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane
SMILESC.Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3C(C2)C3(F)F)nc1
InChIInChI=1S/C13H12F2N6.C9H10BF2N3O2.C4H4ClN3.CH4/c14-13(15)8-5-21(6-9(8)13)12-18-3-7(4-19-12)11-17-2-1-10(16)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)10(16)17;5-4-7-2-1-3(6)8-4;/h1-4,8-9H,5-6H2,(H2,16,17,20);1-2,6-7,16-17H,3-4H2;1-2H,(H2,6,7,8);1H4
InChIKeyLZQYGZOZOMXMSG-UHFFFAOYSA-N
MW676.88 g/mol
LogP1.42
Rot. Bonds4

About 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane

2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane (PubChem CID 159503319) has the molecular formula C27H30BClF4N12O2 and a molecular weight of 676.88 g/mol. Its IUPAC name is 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane.

Molecular Properties

Compound Name2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane
PubChem CID159503319
Molecular FormulaC27H30BClF4N12O2
Molecular Weight676.88 g/mol
Exact Mass676.23
IUPAC Name2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane
SMILESC.Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3C(C2)C3(F)F)nc1
InChIInChI=1S/C13H12F2N6.C9H10BF2N3O2.C4H4ClN3.CH4/c14-13(15)8-5-21(6-9(8)13)12-18-3-7(4-19-12)11-17-2-1-10(16)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)10(16)17;5-4-7-2-1-3(6)8-4;/h1-4,8-9H,5-6H2,(H2,16,17,20);1-2,6-7,16-17H,3-4H2;1-2H,(H2,6,7,8);1H4
InChIKeyLZQYGZOZOMXMSG-UHFFFAOYSA-N
XLogP1.42
TPSA202.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.88
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane?
The IUPAC name of 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane (CID 159503319) is 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane.
What is the SMILES notation for 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane?
The canonical SMILES for 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane is C.Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1ccnc(Cl)n1.OB(O)c1cnc(N2CC3C(C2)C3(F)F)nc1.
What is the InChIKey of 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane?
The InChIKey is LZQYGZOZOMXMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6.C9H10BF2N3O2.C4H4ClN3.CH4/c14-13(15)8-5-21(6-9(8)13)12-18-3-7(4-19-12)11-17-2-1-10(16)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)10(16)17;5-4-7-2-1-3(6)8-4;/h1-4,8-9H,5-6H2,(H2,16,17,20);1-2,6-7,16-17H,3-4H2;1-2H,(H2,6,7,8);1H4.
What are the key properties of 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane?
2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane has a molecular weight of 676.88 g/mol, XLogP of 1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidin-4-amine;[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid;2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-amine;methane is sourced from PubChem (CID 159503319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).