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Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

C24H22N6O3 — CID 157327076

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACacetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.COc1ccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)ccc2c1
InChIInChI=1S/C22H18N6O.C2H4O2/c1-29-18-5-4-13-8-15(3-2-14(13)10-18)19-11-17(9-16-12-25-28-21(16)19)26-20-6-7-24-22(23)27-20;1-2(3)4/h2-12H,1H3,(H,25,28)(H3,23,24,26,27);1H3,(H,3,4)
InChIKeyOCRDLTDFQYUFDW-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.60
Rot. Bonds4

About Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine

Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 157327076) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound NameAcetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID157327076
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Nameacetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESCC(=O)O.COc1ccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)ccc2c1
InChIInChI=1S/C22H18N6O.C2H4O2/c1-29-18-5-4-13-8-15(3-2-14(13)10-18)19-11-17(9-16-12-25-28-21(16)19)26-20-6-7-24-22(23)27-20;1-2(3)4/h2-12H,1H3,(H,25,28)(H3,23,24,26,27);1H3,(H,3,4)
InChIKeyOCRDLTDFQYUFDW-UHFFFAOYSA-N
XLogP4.60
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 157327076) is acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine is CC(=O)O.COc1ccc2cc(-c3cc(Nc4ccnc(N)n4)cc4cn[nH]c34)ccc2c1.
What is the InChIKey of Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is OCRDLTDFQYUFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O.C2H4O2/c1-29-18-5-4-13-8-15(3-2-14(13)10-18)19-11-17(9-16-12-25-28-21(16)19)26-20-6-7-24-22(23)27-20;1-2(3)4/h2-12H,1H3,(H,25,28)(H3,23,24,26,27);1H3,(H,3,4).
What are the key properties of Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 442.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Acetic acid;4-N-[7-(6-methoxynaphthalen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157327076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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