N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

C30H34F2N6OS — CID 58377310

About N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377310) has the molecular formula C30H34F2N6OS and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 58377310
• Molecular Formula: C30H34F2N6OS
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine
• SMILES: CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C30H34F2N6OS/c1-4-5-27-36-28(21-16-20(2)17-23(18-21)39-3)29(40-27)25-8-10-33-30(35-25)34-22-6-7-26(24(32)19-22)38-14-12-37(11-9-31)13-15-38/h6-8,10,16-19H,4-5,9,11-15H2,1-3H3,(H,33,34,35)
• InChIKey: GWLFSZYPJXBXDG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377310) is N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)n2)s1.

What is the InChIKey of N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is GWLFSZYPJXBXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6OS/c1-4-5-27-36-28(21-16-20(2)17-23(18-21)39-3)29(40-27)25-8-10-33-30(35-25)34-22-6-7-26(24(32)19-22)38-14-12-37(11-9-31)13-15-38/h6-8,10,16-19H,4-5,9,11-15H2,1-3H3,(H,33,34,35).

What are the key properties of N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine?

N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 564.71 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propyl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).