N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline

C16H18N4O — CID 71453388

IUPACN-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
SMILESCNc1ccc(Oc2ncnc3c2ccn3C(C)C)cc1
InChIInChI=1S/C16H18N4O/c1-11(2)20-9-8-14-15(20)18-10-19-16(14)21-13-6-4-12(17-3)5-7-13/h4-11,17H,1-3H3
InChIKeyRSIWAESAGFBPPQ-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.85
Rot. Bonds4

About N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline

N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline (PubChem CID 71453388) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound NameN-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
PubChem CID71453388
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
SMILESCNc1ccc(Oc2ncnc3c2ccn3C(C)C)cc1
InChIInChI=1S/C16H18N4O/c1-11(2)20-9-8-14-15(20)18-10-19-16(14)21-13-6-4-12(17-3)5-7-13/h4-11,17H,1-3H3
InChIKeyRSIWAESAGFBPPQ-UHFFFAOYSA-N
XLogP3.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
The IUPAC name of N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline (CID 71453388) is N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline.
What is the SMILES notation for N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
The canonical SMILES for N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline is CNc1ccc(Oc2ncnc3c2ccn3C(C)C)cc1.
What is the InChIKey of N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
The InChIKey is RSIWAESAGFBPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11(2)20-9-8-14-15(20)18-10-19-16(14)21-13-6-4-12(17-3)5-7-13/h4-11,17H,1-3H3.
What are the key properties of N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline?
N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline has a molecular weight of 282.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 71453388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).