4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine

C23H16ClFN6O — CID 58733279

IUPAC4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(Cl)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16ClFN6O/c24-18-10-16(5-8-21(18)32-17-6-7-19-14(9-17)12-27-31-19)28-22-11-20(29-23(26)30-22)13-1-3-15(25)4-2-13/h1-12H,(H,27,31)(H3,26,28,29,30)
InChIKeyLEWAGKVNZMDOSM-UHFFFAOYSA-N
MW446.87 g/mol
LogP5.93
Rot. Bonds5

About 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine

4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 58733279) has the molecular formula C23H16ClFN6O and a molecular weight of 446.87 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID58733279
Molecular FormulaC23H16ClFN6O
Molecular Weight446.87 g/mol
Exact Mass446.11
IUPAC Name4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(Cl)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16ClFN6O/c24-18-10-16(5-8-21(18)32-17-6-7-19-14(9-17)12-27-31-19)28-22-11-20(29-23(26)30-22)13-1-3-15(25)4-2-13/h1-12H,(H,27,31)(H3,26,28,29,30)
InChIKeyLEWAGKVNZMDOSM-UHFFFAOYSA-N
XLogP5.93
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.87
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine 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-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 58733279) is 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(Cl)c2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is LEWAGKVNZMDOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O/c24-18-10-16(5-8-21(18)32-17-6-7-19-14(9-17)12-27-31-19)28-22-11-20(29-23(26)30-22)13-1-3-15(25)4-2-13/h1-12H,(H,27,31)(H3,26,28,29,30).
What are the key properties of 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 446.87 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-(1H-indazol-5-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58733279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).