2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol

C20H21N5OS — CID 166177027

IUPAC2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol
SMILESOC1CC2CC1CN2c1ccnc(NCc2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C20H21N5OS/c26-17-9-16-8-14(17)11-25(16)18-6-7-21-20(24-18)22-10-15-12-27-19(23-15)13-4-2-1-3-5-13/h1-7,12,14,16-17,26H,8-11H2,(H,21,22,24)
InChIKeyZMOMHLVVLVGMBV-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol

2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol (PubChem CID 166177027) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

Compound Name2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol
PubChem CID166177027
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol
SMILESOC1CC2CC1CN2c1ccnc(NCc2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C20H21N5OS/c26-17-9-16-8-14(17)11-25(16)18-6-7-21-20(24-18)22-10-15-12-27-19(23-15)13-4-2-1-3-5-13/h1-7,12,14,16-17,26H,8-11H2,(H,21,22,24)
InChIKeyZMOMHLVVLVGMBV-UHFFFAOYSA-N
XLogP3.17
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol?
The IUPAC name of 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol (CID 166177027) is 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol.
What is the SMILES notation for 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol?
The canonical SMILES for 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol is OC1CC2CC1CN2c1ccnc(NCc2csc(-c3ccccc3)n2)n1.
What is the InChIKey of 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol?
The InChIKey is ZMOMHLVVLVGMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c26-17-9-16-8-14(17)11-25(16)18-6-7-21-20(24-18)22-10-15-12-27-19(23-15)13-4-2-1-3-5-13/h1-7,12,14,16-17,26H,8-11H2,(H,21,22,24).
What are the key properties of 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol?
2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol has a molecular weight of 379.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-phenyl-1,3-thiazol-4-yl)methylamino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 166177027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).