2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride

C21H24ClN5O3S — CID 170775798

IUPAC2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCOc1cc(-n2cnc(Nc3nc(C(C)C)nc4ccsc34)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H23N5O3S.ClH/c1-12(2)20-23-14-6-7-30-19(14)21(25-20)24-17-10-26(11-22-17)13-8-15(27-3)18(29-5)16(9-13)28-4;/h6-12H,1-5H3,(H,23,24,25);1H
InChIKeyGLRGNYYUAXHLLG-UHFFFAOYSA-N
MW461.98 g/mol
LogP5.19
Rot. Bonds7

About 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride

2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 170775798) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID170775798
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC Name2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCOc1cc(-n2cnc(Nc3nc(C(C)C)nc4ccsc34)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C21H23N5O3S.ClH/c1-12(2)20-23-14-6-7-30-19(14)21(25-20)24-17-10-26(11-22-17)13-8-15(27-3)18(29-5)16(9-13)28-4;/h6-12H,1-5H3,(H,23,24,25);1H
InChIKeyGLRGNYYUAXHLLG-UHFFFAOYSA-N
XLogP5.19
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride (CID 170775798) is 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride is COc1cc(-n2cnc(Nc3nc(C(C)C)nc4ccsc34)c2)cc(OC)c1OC.Cl.
What is the InChIKey of 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is GLRGNYYUAXHLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S.ClH/c1-12(2)20-23-14-6-7-30-19(14)21(25-20)24-17-10-26(11-22-17)13-8-15(27-3)18(29-5)16(9-13)28-4;/h6-12H,1-5H3,(H,23,24,25);1H.
What are the key properties of 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride?
2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 461.98 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 170775798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).