4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine

C23H17ClFN7O — CID 58733317

IUPAC4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc4c(N)n[nH]c4c3)c(Cl)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H17ClFN7O/c24-17-9-14(5-8-20(17)33-15-6-7-16-19(10-15)31-32-22(16)26)28-21-11-18(29-23(27)30-21)12-1-3-13(25)4-2-12/h1-11H,(H3,26,31,32)(H3,27,28,29,30)
InChIKeyDPTFXROJSMTRLJ-UHFFFAOYSA-N
MW461.89 g/mol
LogP5.51
Rot. Bonds5

About 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine

4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 58733317) has the molecular formula C23H17ClFN7O and a molecular weight of 461.89 g/mol. Its IUPAC name is 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID58733317
Molecular FormulaC23H17ClFN7O
Molecular Weight461.89 g/mol
Exact Mass461.12
IUPAC Name4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccc4c(N)n[nH]c4c3)c(Cl)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H17ClFN7O/c24-17-9-14(5-8-20(17)33-15-6-7-16-19(10-15)31-32-22(16)26)28-21-11-18(29-23(27)30-21)12-1-3-13(25)4-2-12/h1-11H,(H3,26,31,32)(H3,27,28,29,30)
InChIKeyDPTFXROJSMTRLJ-UHFFFAOYSA-N
XLogP5.51
TPSA127.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.89
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 58733317) is 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccc4c(N)n[nH]c4c3)c(Cl)c2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is DPTFXROJSMTRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O/c24-17-9-14(5-8-20(17)33-15-6-7-16-19(10-15)31-32-22(16)26)28-21-11-18(29-23(27)30-21)12-1-3-13(25)4-2-12/h1-11H,(H3,26,31,32)(H3,27,28,29,30).
What are the key properties of 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 461.89 g/mol, XLogP of 5.51, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3-amino-1H-indazol-6-yl)oxy]-3-chlorophenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58733317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).