3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol

C17H19ClN4O — CID 166634086

IUPAC3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol
SMILESCC(CO)CN(C)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C17H19ClN4O/c1-11(9-23)8-22(2)17-15-14(7-19-16(15)20-10-21-17)12-4-3-5-13(18)6-12/h3-7,10-11,23H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyDJOLWWBENMZSKJ-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.34
Rot. Bonds5

About 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol

3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol (PubChem CID 166634086) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol
PubChem CID166634086
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol
SMILESCC(CO)CN(C)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C17H19ClN4O/c1-11(9-23)8-22(2)17-15-14(7-19-16(15)20-10-21-17)12-4-3-5-13(18)6-12/h3-7,10-11,23H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyDJOLWWBENMZSKJ-UHFFFAOYSA-N
XLogP3.34
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol?
The IUPAC name of 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol (CID 166634086) is 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol is CC(CO)CN(C)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12.
What is the InChIKey of 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol?
The InChIKey is DJOLWWBENMZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-11(9-23)8-22(2)17-15-14(7-19-16(15)20-10-21-17)12-4-3-5-13(18)6-12/h3-7,10-11,23H,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol?
3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol has a molecular weight of 330.82 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 166634086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).