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

C27H28FN7OS — CID 155546028

IUPAC4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C27H28FN7OS/c28-20-3-1-19(2-4-20)24-25(37-27(33-24)35-15-17-36-18-16-35)23-9-10-30-26(32-23)31-21-5-7-22(8-6-21)34-13-11-29-12-14-34/h1-10,29H,11-18H2,(H,30,31,32)
InChIKeyAGHYWROLEMGBLK-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.40
Rot. Bonds6

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

4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 155546028) has the molecular formula C27H28FN7OS and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID155546028
Molecular FormulaC27H28FN7OS
Molecular Weight517.63 g/mol
Exact Mass517.21
IUPAC Name4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESFc1ccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIInChI=1S/C27H28FN7OS/c28-20-3-1-19(2-4-20)24-25(37-27(33-24)35-15-17-36-18-16-35)23-9-10-30-26(32-23)31-21-5-7-22(8-6-21)34-13-11-29-12-14-34/h1-10,29H,11-18H2,(H,30,31,32)
InChIKeyAGHYWROLEMGBLK-UHFFFAOYSA-N
XLogP4.40
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 155546028) is 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is Fc1ccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is AGHYWROLEMGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7OS/c28-20-3-1-19(2-4-20)24-25(37-27(33-24)35-15-17-36-18-16-35)23-9-10-30-26(32-23)31-21-5-7-22(8-6-21)34-13-11-29-12-14-34/h1-10,29H,11-18H2,(H,30,31,32).
What are the key properties of 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 517.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 155546028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).