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

C23H22FN7S — CID 155526864

IUPAC4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIInChI=1S/C23H22FN7S/c24-16-3-1-15(2-4-16)20-21(32-22(25)30-20)19-9-10-27-23(29-19)28-17-5-7-18(8-6-17)31-13-11-26-12-14-31/h1-10,26H,11-14H2,(H2,25,30)(H,27,28,29)
InChIKeyFCMDHWCYTXEYLY-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.14
Rot. Bonds5

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

4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 155526864) has the molecular formula C23H22FN7S and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID155526864
Molecular FormulaC23H22FN7S
Molecular Weight447.54 g/mol
Exact Mass447.16
IUPAC Name4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIInChI=1S/C23H22FN7S/c24-16-3-1-15(2-4-16)20-21(32-22(25)30-20)19-9-10-27-23(29-19)28-17-5-7-18(8-6-17)31-13-11-26-12-14-31/h1-10,26H,11-14H2,(H2,25,30)(H,27,28,29)
InChIKeyFCMDHWCYTXEYLY-UHFFFAOYSA-N
XLogP4.14
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 155526864) is 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is FCMDHWCYTXEYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7S/c24-16-3-1-15(2-4-16)20-21(32-22(25)30-20)19-9-10-27-23(29-19)28-17-5-7-18(8-6-17)31-13-11-26-12-14-31/h1-10,26H,11-14H2,(H2,25,30)(H,27,28,29).
What are the key properties of 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 447.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155526864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).