2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid

C25H25ClFN5O2 — CID 155462294

IUPAC2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
SMILESCN1CCc2cc(F)c(Nc3ncc(Cl)c(N4CC(C)(CC(=O)O)c5ccccc54)n3)cc2C1
InChIInChI=1S/C25H25ClFN5O2/c1-25(11-22(33)34)14-32(21-6-4-3-5-17(21)25)23-18(26)12-28-24(30-23)29-20-10-16-13-31(2)8-7-15(16)9-19(20)27/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3,(H,33,34)(H,28,29,30)
InChIKeyWPXJRLVVPUHMFQ-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.88
Rot. Bonds5

About 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid

2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 155462294) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
PubChem CID155462294
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
SMILESCN1CCc2cc(F)c(Nc3ncc(Cl)c(N4CC(C)(CC(=O)O)c5ccccc54)n3)cc2C1
InChIInChI=1S/C25H25ClFN5O2/c1-25(11-22(33)34)14-32(21-6-4-3-5-17(21)25)23-18(26)12-28-24(30-23)29-20-10-16-13-31(2)8-7-15(16)9-19(20)27/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3,(H,33,34)(H,28,29,30)
InChIKeyWPXJRLVVPUHMFQ-UHFFFAOYSA-N
XLogP4.88
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (CID 155462294) is 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid is CN1CCc2cc(F)c(Nc3ncc(Cl)c(N4CC(C)(CC(=O)O)c5ccccc54)n3)cc2C1.
What is the InChIKey of 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The InChIKey is WPXJRLVVPUHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-25(11-22(33)34)14-32(21-6-4-3-5-17(21)25)23-18(26)12-28-24(30-23)29-20-10-16-13-31(2)8-7-15(16)9-19(20)27/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3,(H,33,34)(H,28,29,30).
What are the key properties of 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 481.96 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 155462294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).