4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde

C17H24N4O — CID 123503154

IUPAC4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde
SMILESCCCCNc1ncc2[nH]cc(C3CCC(C=O)CC3)c2n1
InChIInChI=1S/C17H24N4O/c1-2-3-8-18-17-20-10-15-16(21-17)14(9-19-15)13-6-4-12(11-22)5-7-13/h9-13,19H,2-8H2,1H3,(H,18,20,21)
InChIKeyNZJRNKGBCPLBLP-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.64
Rot. Bonds6

About 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde

4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde (PubChem CID 123503154) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde
PubChem CID123503154
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde
SMILESCCCCNc1ncc2[nH]cc(C3CCC(C=O)CC3)c2n1
InChIInChI=1S/C17H24N4O/c1-2-3-8-18-17-20-10-15-16(21-17)14(9-19-15)13-6-4-12(11-22)5-7-13/h9-13,19H,2-8H2,1H3,(H,18,20,21)
InChIKeyNZJRNKGBCPLBLP-UHFFFAOYSA-N
XLogP3.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde (CID 123503154) is 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde is CCCCNc1ncc2[nH]cc(C3CCC(C=O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde?
The InChIKey is NZJRNKGBCPLBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-2-3-8-18-17-20-10-15-16(21-17)14(9-19-15)13-6-4-12(11-22)5-7-13/h9-13,19H,2-8H2,1H3,(H,18,20,21).
What are the key properties of 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde?
4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde has a molecular weight of 300.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 123503154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).