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

C21H19FN4O — CID 171513330

IUPAC[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol
SMILESCN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)c(F)c3)cc12
InChIInChI=1S/C21H19FN4O/c1-26(11-14-5-3-2-4-6-14)21-17-10-19(25-20(17)23-13-24-21)15-7-8-16(12-27)18(22)9-15/h2-10,13,27H,11-12H2,1H3,(H,23,24,25)
InChIKeyZHOQUFGTKOHQBB-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.89
Rot. Bonds5

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

[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol (PubChem CID 171513330) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol
PubChem CID171513330
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol
SMILESCN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)c(F)c3)cc12
InChIInChI=1S/C21H19FN4O/c1-26(11-14-5-3-2-4-6-14)21-17-10-19(25-20(17)23-13-24-21)15-7-8-16(12-27)18(22)9-15/h2-10,13,27H,11-12H2,1H3,(H,23,24,25)
InChIKeyZHOQUFGTKOHQBB-UHFFFAOYSA-N
XLogP3.89
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.89
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]-2-fluorophenyl]methanol?
The IUPAC name of [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol (CID 171513330) is [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol is CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)c(F)c3)cc12.
What is the InChIKey of [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol?
The InChIKey is ZHOQUFGTKOHQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-26(11-14-5-3-2-4-6-14)21-17-10-19(25-20(17)23-13-24-21)15-7-8-16(12-27)18(22)9-15/h2-10,13,27H,11-12H2,1H3,(H,23,24,25).
What are the key properties of [4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol?
[4-[4-[benzyl(methyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]methanol has a molecular weight of 362.41 g/mol, XLogP of 3.89, 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]-2-fluorophenyl]methanol is sourced from PubChem (CID 171513330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).