4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine

C26H28F2N8O2S — CID 169089977

About 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine

4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine (PubChem CID 169089977) has the molecular formula C26H28F2N8O2S and a molecular weight of 554.63 g/mol. Its IUPAC name is 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine
• PubChem CID: 169089977
• Molecular Formula: C26H28F2N8O2S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.20
• IUPAC Name: 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc(-c3cnco3)c(-c3cnc(N4CCC(F)(F)C4)s3)n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C26H28F2N8O2S/c1-34-7-9-35(10-8-34)19-4-3-17(11-20(19)37-2)32-24-30-12-18(21-13-29-16-38-21)23(33-24)22-14-31-25(39-22)36-6-5-26(27,28)15-36/h3-4,11-14,16H,5-10,15H2,1-2H3,(H,30,32,33)
• InChIKey: HXIZXGSZDDWGDQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?

The IUPAC name of 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine (CID 169089977) is 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine is COc1cc(Nc2ncc(-c3cnco3)c(-c3cnc(N4CCC(F)(F)C4)s3)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?

The InChIKey is HXIZXGSZDDWGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O2S/c1-34-7-9-35(10-8-34)19-4-3-17(11-20(19)37-2)32-24-30-12-18(21-13-29-16-38-21)23(33-24)22-14-31-25(39-22)36-6-5-26(27,28)15-36/h3-4,11-14,16H,5-10,15H2,1-2H3,(H,30,32,33).

What are the key properties of 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine?

4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine has a molecular weight of 554.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,3-difluoropyrrolidin-1-yl)-1,3-thiazol-5-yl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(1,3-oxazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 169089977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).