(2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid

C25H29Cl2N7O3 — CID 69070495

About (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid

(2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid (PubChem CID 69070495) has the molecular formula C25H29Cl2N7O3 and a molecular weight of 546.46 g/mol. Its IUPAC name is (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69070495
• Molecular Formula: C25H29Cl2N7O3
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.17
• IUPAC Name: (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
• SMILES: CN1CCN(CCCOc2ccc(Nc3nccc(N(Cc4cc(Cl)ccc4Cl)C(=O)O)n3)cn2)CC1
• InChI: InChI=1S/C25H29Cl2N7O3/c1-32-10-12-33(13-11-32)9-2-14-37-23-6-4-20(16-29-23)30-24-28-8-7-22(31-24)34(25(35)36)17-18-15-19(26)3-5-21(18)27/h3-8,15-16H,2,9-14,17H2,1H3,(H,35,36)(H,28,30,31)
• InChIKey: XJYRNMSOQKTENY-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid (CID 69070495) is (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid is CN1CCN(CCCOc2ccc(Nc3nccc(N(Cc4cc(Cl)ccc4Cl)C(=O)O)n3)cn2)CC1.

What is the InChIKey of (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid?

The InChIKey is XJYRNMSOQKTENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N7O3/c1-32-10-12-33(13-11-32)9-2-14-37-23-6-4-20(16-29-23)30-24-28-8-7-22(31-24)34(25(35)36)17-18-15-19(26)3-5-21(18)27/h3-8,15-16H,2,9-14,17H2,1H3,(H,35,36)(H,28,30,31).

What are the key properties of (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid?

(2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid has a molecular weight of 546.46 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69070495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).