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

C21H19FN8 — CID 126962265

IUPAC4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3cnn(C)c3c2)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H19FN8/c1-3-30(18-6-4-5-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-8-7-13-10-25-29(2)19(13)9-14/h4-12H,3H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyRKDNFHDQUNYAEH-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.28
Rot. Bonds5

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

4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 126962265) has the molecular formula C21H19FN8 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine
PubChem CID126962265
Molecular FormulaC21H19FN8
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3cnn(C)c3c2)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H19FN8/c1-3-30(18-6-4-5-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-8-7-13-10-25-29(2)19(13)9-14/h4-12H,3H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyRKDNFHDQUNYAEH-UHFFFAOYSA-N
XLogP4.28
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(1-methylindazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine (CID 126962265) is 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-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-(1-methylindazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine is CCN(c1nc(Nc2ccc3cnn(C)c3c2)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is RKDNFHDQUNYAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8/c1-3-30(18-6-4-5-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-8-7-13-10-25-29(2)19(13)9-14/h4-12H,3H2,1-2H3,(H,24,28)(H,23,26,27).
What are the key properties of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine?
4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 402.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methylindazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126962265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).