3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane

C19H20N4O — CID 128731658

IUPAC3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane
SMILESc1ccc(C2N(c3ncnc4[nH]ccc34)CC23CCOCC3)cc1
InChIInChI=1S/C19H20N4O/c1-2-4-14(5-3-1)16-19(7-10-24-11-8-19)12-23(16)18-15-6-9-20-17(15)21-13-22-18/h1-6,9,13,16H,7-8,10-12H2,(H,20,21,22)
InChIKeyZYJNJNGLMDTMCH-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.32
Rot. Bonds2

About 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane

3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane (PubChem CID 128731658) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane
PubChem CID128731658
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane
SMILESc1ccc(C2N(c3ncnc4[nH]ccc34)CC23CCOCC3)cc1
InChIInChI=1S/C19H20N4O/c1-2-4-14(5-3-1)16-19(7-10-24-11-8-19)12-23(16)18-15-6-9-20-17(15)21-13-22-18/h1-6,9,13,16H,7-8,10-12H2,(H,20,21,22)
InChIKeyZYJNJNGLMDTMCH-UHFFFAOYSA-N
XLogP3.32
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane?
The IUPAC name of 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane (CID 128731658) is 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane is c1ccc(C2N(c3ncnc4[nH]ccc34)CC23CCOCC3)cc1.
What is the InChIKey of 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane?
The InChIKey is ZYJNJNGLMDTMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-2-4-14(5-3-1)16-19(7-10-24-11-8-19)12-23(16)18-15-6-9-20-17(15)21-13-22-18/h1-6,9,13,16H,7-8,10-12H2,(H,20,21,22).
What are the key properties of 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane?
3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane has a molecular weight of 320.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-7-oxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 128731658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).