4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one

C14H15N7O — CID 171323909

IUPAC4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCN(c3ncnc4[nH]ccc34)CC2)nc[nH]1
InChIInChI=1S/C14H15N7O/c22-12-7-11(16-8-17-12)20-3-5-21(6-4-20)14-10-1-2-15-13(10)18-9-19-14/h1-2,7-9H,3-6H2,(H,15,18,19)(H,16,17,22)
InChIKeyRCUORXIKYWGJIW-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.37
Rot. Bonds2

About 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one

4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 171323909) has the molecular formula C14H15N7O and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID171323909
Molecular FormulaC14H15N7O
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCN(c3ncnc4[nH]ccc34)CC2)nc[nH]1
InChIInChI=1S/C14H15N7O/c22-12-7-11(16-8-17-12)20-3-5-21(6-4-20)14-10-1-2-15-13(10)18-9-19-14/h1-2,7-9H,3-6H2,(H,15,18,19)(H,16,17,22)
InChIKeyRCUORXIKYWGJIW-UHFFFAOYSA-N
XLogP0.37
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 171323909) is 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one is O=c1cc(N2CCN(c3ncnc4[nH]ccc34)CC2)nc[nH]1.
What is the InChIKey of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is RCUORXIKYWGJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O/c22-12-7-11(16-8-17-12)20-3-5-21(6-4-20)14-10-1-2-15-13(10)18-9-19-14/h1-2,7-9H,3-6H2,(H,15,18,19)(H,16,17,22).
What are the key properties of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one?
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 297.32 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 171323909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).