4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine

C20H17FN8 — CID 126962261

IUPAC4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3cn[nH]c3c2)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C20H17FN8/c1-2-29(18-5-3-4-16-14(18)10-24-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-23-28-17(12)8-13/h3-11H,2H2,1H3,(H,23,28)(H,24,27)(H,22,25,26)
InChIKeyKWANBHWWUHJLPN-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.27
Rot. Bonds5

About 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine

4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 126962261) has the molecular formula C20H17FN8 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
PubChem CID126962261
Molecular FormulaC20H17FN8
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3cn[nH]c3c2)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C20H17FN8/c1-2-29(18-5-3-4-16-14(18)10-24-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-23-28-17(12)8-13/h3-11H,2H2,1H3,(H,23,28)(H,24,27)(H,22,25,26)
InChIKeyKWANBHWWUHJLPN-UHFFFAOYSA-N
XLogP4.27
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine (CID 126962261) is 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine is CCN(c1nc(Nc2ccc3cn[nH]c3c2)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is KWANBHWWUHJLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8/c1-2-29(18-5-3-4-16-14(18)10-24-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-23-28-17(12)8-13/h3-11H,2H2,1H3,(H,23,28)(H,24,27)(H,22,25,26).
What are the key properties of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine?
4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 388.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126962261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).