1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one

C16H21N5O — CID 58293364

IUPAC1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H21N5O/c1-2-13(22)21-8-3-5-16(21)6-9-20(10-16)15-12-4-7-17-14(12)18-11-19-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,17,18,19)
InChIKeyNHUOGCPQXCBQTE-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.94
Rot. Bonds2

About 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one

1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one (PubChem CID 58293364) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one
PubChem CID58293364
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C16H21N5O/c1-2-13(22)21-8-3-5-16(21)6-9-20(10-16)15-12-4-7-17-14(12)18-11-19-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,17,18,19)
InChIKeyNHUOGCPQXCBQTE-UHFFFAOYSA-N
XLogP1.94
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one?
The IUPAC name of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one (CID 58293364) is 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one.
What is the SMILES notation for 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one?
The canonical SMILES for 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one is CCC(=O)N1CCCC12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one?
The InChIKey is NHUOGCPQXCBQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-13(22)21-8-3-5-16(21)6-9-20(10-16)15-12-4-7-17-14(12)18-11-19-15/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,17,18,19).
What are the key properties of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one?
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one has a molecular weight of 299.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]propan-1-one is sourced from PubChem (CID 58293364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).