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

C35H39ClF3N7O3 — CID 69204081

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

[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204081) has the molecular formula C35H39ClF3N7O3 and a molecular weight of 698.19 g/mol. Its IUPAC name is [[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)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]-(2,4,6-trimethylphenyl)methyl]-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69204081
• Molecular Formula: C35H39ClF3N7O3
• Molecular Weight: 698.19 g/mol
• Exact Mass: 697.28
• IUPAC Name: [[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1cc(C)c(C(c2cc(C(F)(F)F)ccc2Cl)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)nc3)n2)c(C)c1
• InChI: InChI=1S/C35H39ClF3N7O3/c1-22-18-23(2)31(24(3)19-22)32(27-20-25(35(37,38)39)6-8-28(27)36)46(34(47)48)29-10-11-40-33(43-29)42-26-7-9-30(41-21-26)49-17-5-12-45-15-13-44(4)14-16-45/h6-11,18-21,32H,5,12-17H2,1-4H3,(H,47,48)(H,40,42,43)
• InChIKey: MCNJYGILHREMBV-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.19
LogP ≤ 5	7.50
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]-(2,4,6-trimethylphenyl)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]-(2,4,6-trimethylphenyl)methyl]-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid (CID 69204081) is [[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)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]-(2,4,6-trimethylphenyl)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]-(2,4,6-trimethylphenyl)methyl]-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)c(C(c2cc(C(F)(F)F)ccc2Cl)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)nc3)n2)c(C)c1.

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

The InChIKey is MCNJYGILHREMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF3N7O3/c1-22-18-23(2)31(24(3)19-22)32(27-20-25(35(37,38)39)6-8-28(27)36)46(34(47)48)29-10-11-40-33(43-29)42-26-7-9-30(41-21-26)49-17-5-12-45-15-13-44(4)14-16-45/h6-11,18-21,32H,5,12-17H2,1-4H3,(H,47,48)(H,40,42,43).

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

[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid has a molecular weight of 698.19 g/mol, XLogP of 7.50, 11 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]-(2,4,6-trimethylphenyl)methyl]-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).