4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol

C23H17ClFN7O2 — CID 58733292

IUPAC4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(Nc2ccc(O)c(Cl)c2)n1
InChIInChI=1S/C23H17ClFN7O2/c24-15-9-12(1-3-17(15)33)29-20-11-21(32-23(26)31-20)30-13-2-4-19(16(25)10-13)34-18-6-8-28-22-14(18)5-7-27-22/h1-11,33H,(H,27,28)(H4,26,29,30,31,32)
InChIKeySYWQGMQWRSSHSA-UHFFFAOYSA-N
MW477.89 g/mol
LogP5.71
Rot. Bonds6

About 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol

4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol (PubChem CID 58733292) has the molecular formula C23H17ClFN7O2 and a molecular weight of 477.89 g/mol. Its IUPAC name is 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol.

Molecular Properties

Compound Name4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol
PubChem CID58733292
Molecular FormulaC23H17ClFN7O2
Molecular Weight477.89 g/mol
Exact Mass477.11
IUPAC Name4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(Nc2ccc(O)c(Cl)c2)n1
InChIInChI=1S/C23H17ClFN7O2/c24-15-9-12(1-3-17(15)33)29-20-11-21(32-23(26)31-20)30-13-2-4-19(16(25)10-13)34-18-6-8-28-22-14(18)5-7-27-22/h1-11,33H,(H,27,28)(H4,26,29,30,31,32)
InChIKeySYWQGMQWRSSHSA-UHFFFAOYSA-N
XLogP5.71
TPSA134.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.89
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol 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 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol?
The IUPAC name of 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol (CID 58733292) is 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol.
What is the SMILES notation for 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol?
The canonical SMILES for 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol is Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(Nc2ccc(O)c(Cl)c2)n1.
What is the InChIKey of 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol?
The InChIKey is SYWQGMQWRSSHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O2/c24-15-9-12(1-3-17(15)33)29-20-11-21(32-23(26)31-20)30-13-2-4-19(16(25)10-13)34-18-6-8-28-22-14(18)5-7-27-22/h1-11,33H,(H,27,28)(H4,26,29,30,31,32).
What are the key properties of 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol?
4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol has a molecular weight of 477.89 g/mol, XLogP of 5.71, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]amino]-2-chlorophenol is sourced from PubChem (CID 58733292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).