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

C26H29ClF3N7O3 — CID 69068028

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

[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid (PubChem CID 69068028) has the molecular formula C26H29ClF3N7O3 and a molecular weight of 580.01 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69068028
• Molecular Formula: C26H29ClF3N7O3
• Molecular Weight: 580.01 g/mol
• Exact Mass: 579.20
• IUPAC Name: [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
• SMILES: CN1CCN(CCCOc2ccc(Nc3nccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)O)n3)cn2)CC1
• InChI: InChI=1S/C26H29ClF3N7O3/c1-35-10-12-36(13-11-35)9-2-14-40-23-6-4-20(16-32-23)33-24-31-8-7-22(34-24)37(25(38)39)17-18-15-19(26(28,29)30)3-5-21(18)27/h3-8,15-16H,2,9-14,17H2,1H3,(H,38,39)(H,31,33,34)
• InChIKey: BTRRZVOCHJCPFW-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.01
LogP ≤ 5	4.99
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-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid (CID 69068028) is [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid.

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

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

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

The InChIKey is BTRRZVOCHJCPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O3/c1-35-10-12-36(13-11-35)9-2-14-40-23-6-4-20(16-32-23)33-24-31-8-7-22(34-24)37(25(38)39)17-18-15-19(26(28,29)30)3-5-21(18)27/h3-8,15-16H,2,9-14,17H2,1H3,(H,38,39)(H,31,33,34).

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

[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid has a molecular weight of 580.01 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69068028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).