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

C21H20N4O — CID 171513282

IUPAC[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
SMILESCN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIInChI=1S/C21H20N4O/c1-25(12-15-5-3-2-4-6-15)21-18-11-19(24-20(18)22-14-23-21)17-9-7-16(13-26)8-10-17/h2-11,14,26H,12-13H2,1H3,(H,22,23,24)
InChIKeyKVBFMJDTLAIVSN-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.75
Rot. Bonds5

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

[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (PubChem CID 171513282) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
PubChem CID171513282
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol
SMILESCN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIInChI=1S/C21H20N4O/c1-25(12-15-5-3-2-4-6-15)21-18-11-19(24-20(18)22-14-23-21)17-9-7-16(13-26)8-10-17/h2-11,14,26H,12-13H2,1H3,(H,22,23,24)
InChIKeyKVBFMJDTLAIVSN-UHFFFAOYSA-N
XLogP3.75
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The IUPAC name of [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol (CID 171513282) is [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol.
What is the SMILES notation for [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The canonical SMILES for [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12.
What is the InChIKey of [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
The InChIKey is KVBFMJDTLAIVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-25(12-15-5-3-2-4-6-15)21-18-11-19(24-20(18)22-14-23-21)17-9-7-16(13-26)8-10-17/h2-11,14,26H,12-13H2,1H3,(H,22,23,24).
What are the key properties of [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol?
[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol has a molecular weight of 344.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanol is sourced from PubChem (CID 171513282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).