3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

C18H22N4O — CID 4976121

IUPAC3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCCO)c12
InChIInChI=1S/C18H22N4O/c1-13-14(2)22(11-15-7-4-3-5-8-15)18-16(13)17(20-12-21-18)19-9-6-10-23/h3-5,7-8,12,23H,6,9-11H2,1-2H3,(H,19,20,21)
InChIKeyNBOLQHCXMYRMID-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.89
Rot. Bonds6

About 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 4976121) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID4976121
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1c(C)n(Cc2ccccc2)c2ncnc(NCCCO)c12
InChIInChI=1S/C18H22N4O/c1-13-14(2)22(11-15-7-4-3-5-8-15)18-16(13)17(20-12-21-18)19-9-6-10-23/h3-5,7-8,12,23H,6,9-11H2,1-2H3,(H,19,20,21)
InChIKeyNBOLQHCXMYRMID-UHFFFAOYSA-N
XLogP2.89
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (CID 4976121) is 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCCO)c12.
What is the InChIKey of 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is NBOLQHCXMYRMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-14(2)22(11-15-7-4-3-5-8-15)18-16(13)17(20-12-21-18)19-9-6-10-23/h3-5,7-8,12,23H,6,9-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 310.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 4976121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).