6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

C30H37ClFN7O2 — CID 174175256

About 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine

6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (PubChem CID 174175256) has the molecular formula C30H37ClFN7O2 and a molecular weight of 582.12 g/mol. Its IUPAC name is 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• PubChem CID: 174175256
• Molecular Formula: C30H37ClFN7O2
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.27
• IUPAC Name: 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine
• SMILES: COc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3F)ncn2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C30H37ClFN7O2/c1-36-13-15-37(16-14-36)22-8-11-38(12-9-22)26-7-6-21(18-27(26)40-2)35-28-19-29(34-20-33-28)39-25(10-17-41-39)23-4-3-5-24(31)30(23)32/h3-7,18-20,22,25H,8-17H2,1-2H3,(H,33,34,35)
• InChIKey: ZYOXINMHHJBZGW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The IUPAC name of 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine (CID 174175256) is 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The canonical SMILES for 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is COc1cc(Nc2cc(N3OCCC3c3cccc(Cl)c3F)ncn2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

The InChIKey is ZYOXINMHHJBZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O2/c1-36-13-15-37(16-14-36)22-8-11-38(12-9-22)26-7-6-21(18-27(26)40-2)35-28-19-29(34-20-33-28)39-25(10-17-41-39)23-4-3-5-24(31)30(23)32/h3-7,18-20,22,25H,8-17H2,1-2H3,(H,33,34,35).

What are the key properties of 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine?

6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine has a molecular weight of 582.12 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-chloro-2-fluorophenyl)-1,2-oxazolidin-2-yl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 174175256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).