pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone

C18H19N7O — CID 56645397

IUPACpyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
SMILESO=C(c1ccncn1)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1
InChIInChI=1S/C18H19N7O/c26-17(14-2-5-19-11-21-14)25-8-7-24(9-18(10-25)3-4-18)16-13-1-6-20-15(13)22-12-23-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,20,22,23)
InChIKeyHOVLTYONORVAEX-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.49
Rot. Bonds2

About pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone

pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone (PubChem CID 56645397) has the molecular formula C18H19N7O and a molecular weight of 349.40 g/mol. Its IUPAC name is pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone.

Molecular Properties

Compound Namepyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
PubChem CID56645397
Molecular FormulaC18H19N7O
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Namepyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
SMILESO=C(c1ccncn1)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1
InChIInChI=1S/C18H19N7O/c26-17(14-2-5-19-11-21-14)25-8-7-24(9-18(10-25)3-4-18)16-13-1-6-20-15(13)22-12-23-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,20,22,23)
InChIKeyHOVLTYONORVAEX-UHFFFAOYSA-N
XLogP1.49
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
The IUPAC name of pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone (CID 56645397) is pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone.
What is the SMILES notation for pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
The canonical SMILES for pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone is O=C(c1ccncn1)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1.
What is the InChIKey of pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
The InChIKey is HOVLTYONORVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O/c26-17(14-2-5-19-11-21-14)25-8-7-24(9-18(10-25)3-4-18)16-13-1-6-20-15(13)22-12-23-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,20,22,23).
What are the key properties of pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone?
pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone has a molecular weight of 349.40 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone is sourced from PubChem (CID 56645397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).