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

C21H18N6O2S — CID 10287833

IUPAC2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1OC
InChIInChI=1S/C21H18N6O2S/c1-28-17-6-4-14(10-18(17)29-2)24-21-25-16-7-8-30-19(16)20(26-21)23-13-3-5-15-12(9-13)11-22-27-15/h3-11H,1-2H3,(H,22,27)(H2,23,24,25,26)
InChIKeyDULNUXJCAKPXPN-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.07
Rot. Bonds6

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

2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10287833) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10287833
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1OC
InChIInChI=1S/C21H18N6O2S/c1-28-17-6-4-14(10-18(17)29-2)24-21-25-16-7-8-30-19(16)20(26-21)23-13-3-5-15-12(9-13)11-22-27-15/h3-11H,1-2H3,(H,22,27)(H2,23,24,25,26)
InChIKeyDULNUXJCAKPXPN-UHFFFAOYSA-N
XLogP5.07
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10287833) is 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1OC.
What is the InChIKey of 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DULNUXJCAKPXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-28-17-6-4-14(10-18(17)29-2)24-21-25-16-7-8-30-19(16)20(26-21)23-13-3-5-15-12(9-13)11-22-27-15/h3-11H,1-2H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 418.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethoxyphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10287833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).