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

C23H16N8OS — CID 59130286

IUPAC4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cnc(Oc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cn1
InChIInChI=1S/C23H16N8OS/c1-4-17(32-20-13-24-8-9-25-20)5-2-15(1)28-23-29-19-7-10-33-21(19)22(30-23)27-16-3-6-18-14(11-16)12-26-31-18/h1-13H,(H,26,31)(H2,27,28,29,30)
InChIKeyFKNQZWLLZHZXPI-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.64
Rot. Bonds6

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

4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130286) has the molecular formula C23H16N8OS and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130286
Molecular FormulaC23H16N8OS
Molecular Weight452.50 g/mol
Exact Mass452.12
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cnc(Oc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cn1
InChIInChI=1S/C23H16N8OS/c1-4-17(32-20-13-24-8-9-25-20)5-2-15(1)28-23-29-19-7-10-33-21(19)22(30-23)27-16-3-6-18-14(11-16)12-26-31-18/h1-13H,(H,26,31)(H2,27,28,29,30)
InChIKeyFKNQZWLLZHZXPI-UHFFFAOYSA-N
XLogP5.64
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130286) is 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1cnc(Oc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)cn1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is FKNQZWLLZHZXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8OS/c1-4-17(32-20-13-24-8-9-25-20)5-2-15(1)28-23-29-19-7-10-33-21(19)22(30-23)27-16-3-6-18-14(11-16)12-26-31-18/h1-13H,(H,26,31)(H2,27,28,29,30).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 452.50 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(4-pyrazin-2-yloxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).