2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid

C28H32F3N7O5 — CID 59442432

IUPAC2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid
SMILESCNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OCCOc4cc(C(F)(F)F)ccn4)c(OCC(=O)O)c3)c12
InChIInChI=1S/C28H32F3N7O5/c1-32-7-3-9-38(2)15-18-14-34-26-25(18)27(36-17-35-26)37-20-4-5-21(22(13-20)43-16-24(39)40)41-10-11-42-23-12-19(6-8-33-23)28(29,30)31/h4-6,8,12-14,17,32H,3,7,9-11,15-16H2,1-2H3,(H,39,40)(H2,34,35,36,37)
InChIKeyIOSDGDCEIJFAMS-UHFFFAOYSA-N
MW603.60 g/mol
LogP4.08
Rot. Bonds16

About 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid

2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid (PubChem CID 59442432) has the molecular formula C28H32F3N7O5 and a molecular weight of 603.60 g/mol. Its IUPAC name is 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid
PubChem CID59442432
Molecular FormulaC28H32F3N7O5
Molecular Weight603.60 g/mol
Exact Mass603.24
IUPAC Name2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid
SMILESCNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OCCOc4cc(C(F)(F)F)ccn4)c(OCC(=O)O)c3)c12
InChIInChI=1S/C28H32F3N7O5/c1-32-7-3-9-38(2)15-18-14-34-26-25(18)27(36-17-35-26)37-20-4-5-21(22(13-20)43-16-24(39)40)41-10-11-42-23-12-19(6-8-33-23)28(29,30)31/h4-6,8,12-14,17,32H,3,7,9-11,15-16H2,1-2H3,(H,39,40)(H2,34,35,36,37)
InChIKeyIOSDGDCEIJFAMS-UHFFFAOYSA-N
XLogP4.08
TPSA146.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid (CID 59442432) is 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid is CNCCCN(C)Cc1c[nH]c2ncnc(Nc3ccc(OCCOc4cc(C(F)(F)F)ccn4)c(OCC(=O)O)c3)c12.
What is the InChIKey of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid?
The InChIKey is IOSDGDCEIJFAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O5/c1-32-7-3-9-38(2)15-18-14-34-26-25(18)27(36-17-35-26)37-20-4-5-21(22(13-20)43-16-24(39)40)41-10-11-42-23-12-19(6-8-33-23)28(29,30)31/h4-6,8,12-14,17,32H,3,7,9-11,15-16H2,1-2H3,(H,39,40)(H2,34,35,36,37).
What are the key properties of 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid?
2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid has a molecular weight of 603.60 g/mol, XLogP of 4.08, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 59442432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).