3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol

C18H22N4O — CID 4901525

IUPAC3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1
InChIInChI=1S/C18H22N4O/c1-12-5-7-15(8-6-12)22-14(3)13(2)16-17(19-9-4-10-23)20-11-21-18(16)22/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,20,21)
InChIKeyCHERTLSAXXMERD-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.14
Rot. Bonds5

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

3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 4901525) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID4901525
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1
InChIInChI=1S/C18H22N4O/c1-12-5-7-15(8-6-12)22-14(3)13(2)16-17(19-9-4-10-23)20-11-21-18(16)22/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,20,21)
InChIKeyCHERTLSAXXMERD-UHFFFAOYSA-N
XLogP3.14
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.14
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-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (CID 4901525) is 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is Cc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1.
What is the InChIKey of 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is CHERTLSAXXMERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12-5-7-15(8-6-12)22-14(3)13(2)16-17(19-9-4-10-23)20-11-21-18(16)22/h5-8,11,23H,4,9-10H2,1-3H3,(H,19,20,21).
What are the key properties of 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 310.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 4901525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).