N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide

C43H56Cl3N9O3 — CID 162377457

About N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide

N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide (PubChem CID 162377457) has the molecular formula C43H56Cl3N9O3 and a molecular weight of 853.34 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide
• PubChem CID: 162377457
• Molecular Formula: C43H56Cl3N9O3
• Molecular Weight: 853.34 g/mol
• Exact Mass: 851.36
• IUPAC Name: N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide
• SMILES: COc1nc(OCc2cccc(-c3cccc(NC(=O)c4ccc(CNCCCN5CCN(C)CC5)cn4)c3Cl)c2Cl)c(Cl)cc1CNCCCN1CCN(C)CC1
• InChI: InChI=1S/C43H56Cl3N9O3/c1-52-18-22-54(23-19-52)16-6-14-47-27-31-12-13-38(49-28-31)41(56)50-37-11-5-10-35(40(37)46)34-9-4-8-32(39(34)45)30-58-43-36(44)26-33(42(51-43)57-3)29-48-15-7-17-55-24-20-53(2)21-25-55/h4-5,8-13,26,28,47-48H,6-7,14-25,27,29-30H2,1-3H3,(H,50,56)
• InChIKey: DNRFRPNOKFNMHV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 110.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.34
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide (CID 162377457) is N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide is COc1nc(OCc2cccc(-c3cccc(NC(=O)c4ccc(CNCCCN5CCN(C)CC5)cn4)c3Cl)c2Cl)c(Cl)cc1CNCCCN1CCN(C)CC1.

What is the InChIKey of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide?

The InChIKey is DNRFRPNOKFNMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56Cl3N9O3/c1-52-18-22-54(23-19-52)16-6-14-47-27-31-12-13-38(49-28-31)41(56)50-37-11-5-10-35(40(37)46)34-9-4-8-32(39(34)45)30-58-43-36(44)26-33(42(51-43)57-3)29-48-15-7-17-55-24-20-53(2)21-25-55/h4-5,8-13,26,28,47-48H,6-7,14-25,27,29-30H2,1-3H3,(H,50,56).

What are the key properties of N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide?

N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide has a molecular weight of 853.34 g/mol, XLogP of 6.40, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[2-chloro-3-[[3-chloro-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-2-pyridinyl]oxymethyl]phenyl]phenyl]-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 162377457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).