7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C22H20N8O3 — CID 11293706

IUPAC7-[3-(2H-tetrazol-5-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOC1=CC(=CC(=C1OC)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC(=C4)C5=NNN=N5
InChIInChI=1S/C22H20N8O3/c1-31-17-10-15(11-18(32-2)19(17)33-3)24-22-23-12-14-7-8-30(21(14)25-22)16-6-4-5-13(9-16)20-26-28-29-27-20/h4-12H,1-3H3,(H,23,24,25)(H,26,27,28,29)
InChIKeyQQUSOIMWYLPTFE-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.30
Rot. Bonds7

About 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 11293706) has the molecular formula C22H20N8O3 and a molecular weight of 444.40 g/mol. Its IUPAC name is 7-[3-(2H-tetrazol-5-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID11293706
Molecular FormulaC22H20N8O3
Molecular Weight444.40 g/mol
Exact Mass444.17
IUPAC Name7-[3-(2H-tetrazol-5-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOC1=CC(=CC(=C1OC)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC(=C4)C5=NNN=N5
InChIInChI=1S/C22H20N8O3/c1-31-17-10-15(11-18(32-2)19(17)33-3)24-22-23-12-14-7-8-30(21(14)25-22)16-6-4-5-13(9-16)20-26-28-29-27-20/h4-12H,1-3H3,(H,23,24,25)(H,26,27,28,29)
InChIKeyQQUSOIMWYLPTFE-UHFFFAOYSA-N
XLogP3.30
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity618

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine
CID 447815
N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 9822610
7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
CID 11957393
5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 456204
2,4-Disubstituted Pyrimidine 2h
CID 5329421
5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
5-methyl-7-[3-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11328632
Keratinocyte Differentiation Inducer
CID 11453158
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
7-phenyl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 56668417
2-(1-Methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 155804414
7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443

Frequently Asked Questions

What is the IUPAC name of 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 11293706) is 7-[3-(2H-tetrazol-5-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COC1=CC(=CC(=C1OC)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC(=C4)C5=NNN=N5.
What is the InChIKey of 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is QQUSOIMWYLPTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-31-17-10-15(11-18(32-2)19(17)33-3)24-22-23-12-14-7-8-30(21(14)25-22)16-6-4-5-13(9-16)20-26-28-29-27-20/h4-12H,1-3H3,(H,23,24,25)(H,26,27,28,29).
What are the key properties of 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 444.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 11293706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).