5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C27H35ClN6O2 — CID 123156557

About 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine

5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 123156557) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 123156557
• Molecular Formula: C27H35ClN6O2
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.25
• IUPAC Name: 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: CCN1CCN(c2ccc(Nc3ncc(CCc4cc(CNOC)cc(OC)c4Cl)cn3)cc2)CC1
• InChI: InChI=1S/C27H35ClN6O2/c1-4-33-11-13-34(14-12-33)24-9-7-23(8-10-24)32-27-29-17-20(18-30-27)5-6-22-15-21(19-31-36-3)16-25(35-2)26(22)28/h7-10,15-18,31H,4-6,11-14,19H2,1-3H3,(H,29,30,32)
• InChIKey: INGUWJDCPFKGPU-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 74.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 123156557) is 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(CNOC)cc(OC)c4Cl)cn3)cc2)CC1.

What is the InChIKey of 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The InChIKey is INGUWJDCPFKGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-4-33-11-13-34(14-12-33)24-9-7-23(8-10-24)32-27-29-17-20(18-30-27)5-6-22-15-21(19-31-36-3)16-25(35-2)26(22)28/h7-10,15-18,31H,4-6,11-14,19H2,1-3H3,(H,29,30,32).

What are the key properties of 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 511.07 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 123156557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).