7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride

C22H23ClN4O2 — CID 90644559

IUPAC7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCOc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)c(OC)c1.Cl
InChIInChI=1S/C22H22N4O2.ClH/c1-14-24-20-16(11-15-7-5-4-6-8-15)13-23-21(20)22(25-14)26-18-10-9-17(27-2)12-19(18)28-3;/h4-10,12-13,23H,11H2,1-3H3,(H,24,25,26);1H
InChIKeyDQGXLJLUAATUSZ-UHFFFAOYSA-N
MW410.91 g/mol
LogP5.04
Rot. Bonds6

About 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride

7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 90644559) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID90644559
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCOc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)c(OC)c1.Cl
InChIInChI=1S/C22H22N4O2.ClH/c1-14-24-20-16(11-15-7-5-4-6-8-15)13-23-21(20)22(25-14)26-18-10-9-17(27-2)12-19(18)28-3;/h4-10,12-13,23H,11H2,1-3H3,(H,24,25,26);1H
InChIKeyDQGXLJLUAATUSZ-UHFFFAOYSA-N
XLogP5.04
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride (CID 90644559) is 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride is COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)c(OC)c1.Cl.
What is the InChIKey of 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is DQGXLJLUAATUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.ClH/c1-14-24-20-16(11-15-7-5-4-6-8-15)13-23-21(20)22(25-14)26-18-10-9-17(27-2)12-19(18)28-3;/h4-10,12-13,23H,11H2,1-3H3,(H,24,25,26);1H.
What are the key properties of 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 410.91 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-(2,4-dimethoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 90644559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).