3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline

C16H17N5O — CID 42635502

IUPAC3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline
SMILESNc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIInChI=1S/C16H17N5O/c17-12-3-1-2-11(10-12)15-19-13-4-5-18-14(13)16(20-15)21-6-8-22-9-7-21/h1-5,10,18H,6-9,17H2
InChIKeyHFMDLESHJZWMPX-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.04
Rot. Bonds2

About 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline

3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline (PubChem CID 42635502) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline.

Molecular Properties

Compound Name3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline
PubChem CID42635502
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline
SMILESNc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIInChI=1S/C16H17N5O/c17-12-3-1-2-11(10-12)15-19-13-4-5-18-14(13)16(20-15)21-6-8-22-9-7-21/h1-5,10,18H,6-9,17H2
InChIKeyHFMDLESHJZWMPX-UHFFFAOYSA-N
XLogP2.04
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline?
The IUPAC name of 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline (CID 42635502) is 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline.
What is the SMILES notation for 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline?
The canonical SMILES for 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline is Nc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1.
What is the InChIKey of 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline?
The InChIKey is HFMDLESHJZWMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c17-12-3-1-2-11(10-12)15-19-13-4-5-18-14(13)16(20-15)21-6-8-22-9-7-21/h1-5,10,18H,6-9,17H2.
What are the key properties of 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline?
3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline has a molecular weight of 295.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)aniline is sourced from PubChem (CID 42635502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).