4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C29H32FN7S — CID 155546230

IUPAC4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCNCC5)nc4-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C29H32FN7S/c1-36-16-18-37(19-17-36)24-8-6-23(7-9-24)33-29-32-15-12-25(34-29)27-26(20-2-4-22(30)5-3-20)35-28(38-27)21-10-13-31-14-11-21/h2-9,12,15,21,31H,10-11,13-14,16-19H2,1H3,(H,32,33,34)
InChIKeyVGHIIWVNJHJIHO-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.37
Rot. Bonds6

About 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 155546230) has the molecular formula C29H32FN7S and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID155546230
Molecular FormulaC29H32FN7S
Molecular Weight529.69 g/mol
Exact Mass529.24
IUPAC Name4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCNCC5)nc4-c4ccc(F)cc4)n3)cc2)CC1
InChIInChI=1S/C29H32FN7S/c1-36-16-18-37(19-17-36)24-8-6-23(7-9-24)33-29-32-15-12-25(34-29)27-26(20-2-4-22(30)5-3-20)35-28(38-27)21-10-13-31-14-11-21/h2-9,12,15,21,31H,10-11,13-14,16-19H2,1H3,(H,32,33,34)
InChIKeyVGHIIWVNJHJIHO-UHFFFAOYSA-N
XLogP5.37
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.37
H-Bond Donors ≤ 52
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-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 155546230) is 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCNCC5)nc4-c4ccc(F)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is VGHIIWVNJHJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7S/c1-36-16-18-37(19-17-36)24-8-6-23(7-9-24)33-29-32-15-12-25(34-29)27-26(20-2-4-22(30)5-3-20)35-28(38-27)21-10-13-31-14-11-21/h2-9,12,15,21,31H,10-11,13-14,16-19H2,1H3,(H,32,33,34).
What are the key properties of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 529.69 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 155546230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).