4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine

C37H50N8O2 — CID 151995639

IUPAC4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCn1cc(Nc2nc(Oc3cccc(N)c3)c3c(-c4cccnc4)cn(COCCCCCCCCCCCC(C)(C)C)c3n2)cn1
InChIInChI=1S/C37H50N8O2/c1-37(2,3)19-12-10-8-6-5-7-9-11-13-21-46-27-45-26-32(28-16-15-20-39-23-28)33-34(45)42-36(41-30-24-40-44(4)25-30)43-35(33)47-31-18-14-17-29(38)22-31/h14-18,20,22-26H,5-13,19,21,27,38H2,1-4H3,(H,41,42,43)
InChIKeyUFPIMYXXQROBIX-UHFFFAOYSA-N
MW638.86 g/mol
LogP9.27
Rot. Bonds18

About 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine

4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 151995639) has the molecular formula C37H50N8O2 and a molecular weight of 638.86 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID151995639
Molecular FormulaC37H50N8O2
Molecular Weight638.86 g/mol
Exact Mass638.41
IUPAC Name4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCn1cc(Nc2nc(Oc3cccc(N)c3)c3c(-c4cccnc4)cn(COCCCCCCCCCCCC(C)(C)C)c3n2)cn1
InChIInChI=1S/C37H50N8O2/c1-37(2,3)19-12-10-8-6-5-7-9-11-13-21-46-27-45-26-32(28-16-15-20-39-23-28)33-34(45)42-36(41-30-24-40-44(4)25-30)43-35(33)47-31-18-14-17-29(38)22-31/h14-18,20,22-26H,5-13,19,21,27,38H2,1-4H3,(H,41,42,43)
InChIKeyUFPIMYXXQROBIX-UHFFFAOYSA-N
XLogP9.27
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine (CID 151995639) is 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine is Cn1cc(Nc2nc(Oc3cccc(N)c3)c3c(-c4cccnc4)cn(COCCCCCCCCCCCC(C)(C)C)c3n2)cn1.
What is the InChIKey of 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UFPIMYXXQROBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N8O2/c1-37(2,3)19-12-10-8-6-5-7-9-11-13-21-46-27-45-26-32(28-16-15-20-39-23-28)33-34(45)42-36(41-30-24-40-44(4)25-30)43-35(33)47-31-18-14-17-29(38)22-31/h14-18,20,22-26H,5-13,19,21,27,38H2,1-4H3,(H,41,42,43).
What are the key properties of 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 638.86 g/mol, XLogP of 9.27, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenoxy)-7-(12,12-dimethyltridecoxymethyl)-N-(1-methylpyrazol-4-yl)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 151995639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).