4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

C26H26FN5OS — CID 142702664

IUPAC4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(C4CCN(C)CC4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H26FN5OS/c1-32-14-11-18(12-15-32)25-31-23(17-6-8-19(27)9-7-17)24(34-25)22-10-13-28-26(30-22)29-20-4-3-5-21(16-20)33-2/h3-10,13,16,18H,11-12,14-15H2,1-2H3,(H,28,29,30)
InChIKeyQETRMSFMGWUJIU-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.97
Rot. Bonds6

About 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 142702664) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID142702664
Molecular FormulaC26H26FN5OS
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC Name4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(C4CCN(C)CC4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C26H26FN5OS/c1-32-14-11-18(12-15-32)25-31-23(17-6-8-19(27)9-7-17)24(34-25)22-10-13-28-26(30-22)29-20-4-3-5-21(16-20)33-2/h3-10,13,16,18H,11-12,14-15H2,1-2H3,(H,28,29,30)
InChIKeyQETRMSFMGWUJIU-UHFFFAOYSA-N
XLogP5.97
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (CID 142702664) is 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is COc1cccc(Nc2nccc(-c3sc(C4CCN(C)CC4)nc3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is QETRMSFMGWUJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS/c1-32-14-11-18(12-15-32)25-31-23(17-6-8-19(27)9-7-17)24(34-25)22-10-13-28-26(30-22)29-20-4-3-5-21(16-20)33-2/h3-10,13,16,18H,11-12,14-15H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 475.59 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 142702664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).