5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

C19H22FN7S — CID 71562165

IUPAC5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)s1
InChIInChI=1S/C19H22FN7S/c1-12-17(28-19(21-2)24-12)16-15(20)11-23-18(26-16)25-13-4-3-5-14(10-13)27-8-6-22-7-9-27/h3-5,10-11,22H,6-9H2,1-2H3,(H,21,24)(H,23,25,26)
InChIKeyCKIFWVSQRJHDKI-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.24
Rot. Bonds5

About 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine

5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (PubChem CID 71562165) has the molecular formula C19H22FN7S and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
PubChem CID71562165
Molecular FormulaC19H22FN7S
Molecular Weight399.50 g/mol
Exact Mass399.16
IUPAC Name5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)s1
InChIInChI=1S/C19H22FN7S/c1-12-17(28-19(21-2)24-12)16-15(20)11-23-18(26-16)25-13-4-3-5-14(10-13)27-8-6-22-7-9-27/h3-5,10-11,22H,6-9H2,1-2H3,(H,21,24)(H,23,25,26)
InChIKeyCKIFWVSQRJHDKI-UHFFFAOYSA-N
XLogP3.24
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine (CID 71562165) is 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)s1.
What is the InChIKey of 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
The InChIKey is CKIFWVSQRJHDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7S/c1-12-17(28-19(21-2)24-12)16-15(20)11-23-18(26-16)25-13-4-3-5-14(10-13)27-8-6-22-7-9-27/h3-5,10-11,22H,6-9H2,1-2H3,(H,21,24)(H,23,25,26).
What are the key properties of 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine?
5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine has a molecular weight of 399.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 71562165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).