2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C21H17FN6S — CID 10216216

IUPAC2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(Nc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H17FN6S/c1-12(13-2-4-15(22)5-3-13)24-21-26-18-8-9-29-19(18)20(27-21)25-16-6-7-17-14(10-16)11-23-28-17/h2-12H,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyNRKBPWBFTAVJCA-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.62
Rot. Bonds5

About 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10216216) has the molecular formula C21H17FN6S and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10216216
Molecular FormulaC21H17FN6S
Molecular Weight404.47 g/mol
Exact Mass404.12
IUPAC Name2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(Nc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1)c1ccc(F)cc1
InChIInChI=1S/C21H17FN6S/c1-12(13-2-4-15(22)5-3-13)24-21-26-18-8-9-29-19(18)20(27-21)25-16-6-7-17-14(10-16)11-23-28-17/h2-12H,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyNRKBPWBFTAVJCA-UHFFFAOYSA-N
XLogP5.62
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]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 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10216216) is 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CC(Nc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1)c1ccc(F)cc1.
What is the InChIKey of 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NRKBPWBFTAVJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6S/c1-12(13-2-4-15(22)5-3-13)24-21-26-18-8-9-29-19(18)20(27-21)25-16-6-7-17-14(10-16)11-23-28-17/h2-12H,1H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 404.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10216216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).