5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine

C21H19FN6OS — CID 86301592

IUPAC5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2cc(OC3CCNC3)cc(-c3cccs3)c2)nc1-n1ccnc1
InChIInChI=1S/C21H19FN6OS/c22-18-12-25-21(27-20(18)28-6-5-24-13-28)26-15-8-14(19-2-1-7-30-19)9-17(10-15)29-16-3-4-23-11-16/h1-2,5-10,12-13,16,23H,3-4,11H2,(H,25,26,27)
InChIKeyHYMJADNYGNNVRM-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.01
Rot. Bonds6

About 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine

5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine (PubChem CID 86301592) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine
PubChem CID86301592
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2cc(OC3CCNC3)cc(-c3cccs3)c2)nc1-n1ccnc1
InChIInChI=1S/C21H19FN6OS/c22-18-12-25-21(27-20(18)28-6-5-24-13-28)26-15-8-14(19-2-1-7-30-19)9-17(10-15)29-16-3-4-23-11-16/h1-2,5-10,12-13,16,23H,3-4,11H2,(H,25,26,27)
InChIKeyHYMJADNYGNNVRM-UHFFFAOYSA-N
XLogP4.01
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine (CID 86301592) is 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine is Fc1cnc(Nc2cc(OC3CCNC3)cc(-c3cccs3)c2)nc1-n1ccnc1.
What is the InChIKey of 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine?
The InChIKey is HYMJADNYGNNVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-18-12-25-21(27-20(18)28-6-5-24-13-28)26-15-8-14(19-2-1-7-30-19)9-17(10-15)29-16-3-4-23-11-16/h1-2,5-10,12-13,16,23H,3-4,11H2,(H,25,26,27).
What are the key properties of 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine?
5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine has a molecular weight of 422.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-imidazol-1-yl-N-(3-pyrrolidin-3-yloxy-5-thiophen-2-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 86301592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).