5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C30H38ClFN6O4 — CID 129181130

About 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 129181130) has the molecular formula C30H38ClFN6O4 and a molecular weight of 601.12 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 129181130
• Molecular Formula: C30H38ClFN6O4
• Molecular Weight: 601.12 g/mol
• Exact Mass: 600.26
• IUPAC Name: 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3Cl)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C30H38ClFN6O4/c1-36-11-13-37(14-12-36)21-7-9-38(10-8-21)24-6-5-20(15-25(24)39-2)35-30-33-17-22(18-34-30)42-19-23-28(31)26(40-3)16-27(41-4)29(23)32/h5-6,15-18,21H,7-14,19H2,1-4H3,(H,33,34,35)
• InChIKey: CHCVQCDUWAKHPF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 84.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.12
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 129181130) is 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3Cl)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is CHCVQCDUWAKHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN6O4/c1-36-11-13-37(14-12-36)21-7-9-38(10-8-21)24-6-5-20(15-25(24)39-2)35-30-33-17-22(18-34-30)42-19-23-28(31)26(40-3)16-27(41-4)29(23)32/h5-6,15-18,21H,7-14,19H2,1-4H3,(H,33,34,35).

What are the key properties of 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 601.12 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 129181130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).