4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C23H29N5O2 — CID 146187717

IUPAC4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCOc1nc(N)c2cc(C=O)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C23H29N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(16-29)28(22(20)26-23)15-18-8-6-17(7-9-18)14-27-10-4-5-11-27/h6-9,13,16H,2-5,10-12,14-15H2,1H3,(H2,24,25,26)
InChIKeyIRHARYNMMXHDHT-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.65
Rot. Bonds9

About 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 146187717) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID146187717
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCOc1nc(N)c2cc(C=O)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C23H29N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(16-29)28(22(20)26-23)15-18-8-6-17(7-9-18)14-27-10-4-5-11-27/h6-9,13,16H,2-5,10-12,14-15H2,1H3,(H2,24,25,26)
InChIKeyIRHARYNMMXHDHT-UHFFFAOYSA-N
XLogP3.65
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 146187717) is 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is CCCCOc1nc(N)c2cc(C=O)n(Cc3ccc(CN4CCCC4)cc3)c2n1.
What is the InChIKey of 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is IRHARYNMMXHDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(16-29)28(22(20)26-23)15-18-8-6-17(7-9-18)14-27-10-4-5-11-27/h6-9,13,16H,2-5,10-12,14-15H2,1H3,(H2,24,25,26).
What are the key properties of 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 407.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 146187717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).