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

C22H20N6OS — CID 10194553

IUPAC2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCOc1ccccc1CNc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1
InChIInChI=1S/C22H20N6OS/c1-2-29-19-6-4-3-5-14(19)12-23-22-26-18-9-10-30-20(18)21(27-22)25-16-7-8-17-15(11-16)13-24-28-17/h3-11,13H,2,12H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeySRNGZJVKXZDZOO-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.32
Rot. Bonds7

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

2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10194553) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10194553
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCOc1ccccc1CNc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1
InChIInChI=1S/C22H20N6OS/c1-2-29-19-6-4-3-5-14(19)12-23-22-26-18-9-10-30-20(18)21(27-22)25-16-7-8-17-15(11-16)13-24-28-17/h3-11,13H,2,12H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeySRNGZJVKXZDZOO-UHFFFAOYSA-N
XLogP5.32
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10194553) is 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CCOc1ccccc1CNc1nc(Nc2ccc3[nH]ncc3c2)c2sccc2n1.
What is the InChIKey of 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is SRNGZJVKXZDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-2-29-19-6-4-3-5-14(19)12-23-22-26-18-9-10-30-20(18)21(27-22)25-16-7-8-17-15(11-16)13-24-28-17/h3-11,13H,2,12H2,1H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 416.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-ethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).