2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid

C25H24F2N6O2 — CID 46227277

IUPAC2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H24F2N6O2/c26-19-11-17(12-20(27)13-19)15-33-6-5-18-14-28-25(30-24(18)33)29-21-1-3-22(4-2-21)32-9-7-31(8-10-32)16-23(34)35/h1-6,11-14H,7-10,15-16H2,(H,34,35)(H,28,29,30)
InChIKeyNDGVHMLPQLCZGY-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid

2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid (PubChem CID 46227277) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
PubChem CID46227277
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H24F2N6O2/c26-19-11-17(12-20(27)13-19)15-33-6-5-18-14-28-25(30-24(18)33)29-21-1-3-22(4-2-21)32-9-7-31(8-10-32)16-23(34)35/h1-6,11-14H,7-10,15-16H2,(H,34,35)(H,28,29,30)
InChIKeyNDGVHMLPQLCZGY-UHFFFAOYSA-N
XLogP3.71
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-cyclohexyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646624
7-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646625
2-{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamino}ethanol
CID 24746215
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanol
CID 44431983
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]propane-1,3-diol
CID 44431985
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-phenylpyrimidin-2-amine
CID 44431999
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 118475723
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646636
2-[4-[4-[[7-[(3,5-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
CID 44208030
1-{4-[4-Morpholin-4-yl-7-(2-oxoethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44545849
1-{4-[7-(2-hydroxyethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599029

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid (CID 46227277) is 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?
The InChIKey is NDGVHMLPQLCZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c26-19-11-17(12-20(27)13-19)15-33-6-5-18-14-28-25(30-24(18)33)29-21-1-3-22(4-2-21)32-9-7-31(8-10-32)16-23(34)35/h1-6,11-14H,7-10,15-16H2,(H,34,35)(H,28,29,30).
What are the key properties of 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid?
2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 478.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-[(3,5-difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 46227277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).