3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol

C20H18N4O — CID 171513310

IUPAC3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
SMILESCN(Cc1ccccc1)c1ncnc2[nH]c(-c3cccc(O)c3)cc12
InChIInChI=1S/C20H18N4O/c1-24(12-14-6-3-2-4-7-14)20-17-11-18(23-19(17)21-13-22-20)15-8-5-9-16(25)10-15/h2-11,13,25H,12H2,1H3,(H,21,22,23)
InChIKeyXMEPCGHGLWNLNM-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.97
Rot. Bonds4

About 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol

3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol (PubChem CID 171513310) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
PubChem CID171513310
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
SMILESCN(Cc1ccccc1)c1ncnc2[nH]c(-c3cccc(O)c3)cc12
InChIInChI=1S/C20H18N4O/c1-24(12-14-6-3-2-4-7-14)20-17-11-18(23-19(17)21-13-22-20)15-8-5-9-16(25)10-15/h2-11,13,25H,12H2,1H3,(H,21,22,23)
InChIKeyXMEPCGHGLWNLNM-UHFFFAOYSA-N
XLogP3.97
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The IUPAC name of 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol (CID 171513310) is 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol.
What is the SMILES notation for 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The canonical SMILES for 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol is CN(Cc1ccccc1)c1ncnc2[nH]c(-c3cccc(O)c3)cc12.
What is the InChIKey of 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
The InChIKey is XMEPCGHGLWNLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-24(12-14-6-3-2-4-7-14)20-17-11-18(23-19(17)21-13-22-20)15-8-5-9-16(25)10-15/h2-11,13,25H,12H2,1H3,(H,21,22,23).
What are the key properties of 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol?
3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol has a molecular weight of 330.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol is sourced from PubChem (CID 171513310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).