5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C18H18N6O — CID 146671088

IUPAC5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCNCCn1cc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cn1
InChIInChI=1S/C18H18N6O/c1-19-7-8-23-10-13(9-22-23)15-11-24(14-5-3-2-4-6-14)17-16(15)18(25)21-12-20-17/h2-6,9-12,19H,7-8H2,1H3,(H,20,21,25)
InChIKeyQVEGMAAKQMRJHX-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.80
Rot. Bonds5

About 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146671088) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146671088
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCNCCn1cc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cn1
InChIInChI=1S/C18H18N6O/c1-19-7-8-23-10-13(9-22-23)15-11-24(14-5-3-2-4-6-14)17-16(15)18(25)21-12-20-17/h2-6,9-12,19H,7-8H2,1H3,(H,20,21,25)
InChIKeyQVEGMAAKQMRJHX-UHFFFAOYSA-N
XLogP1.80
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146671088) is 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is CNCCn1cc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cn1.
What is the InChIKey of 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QVEGMAAKQMRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-19-7-8-23-10-13(9-22-23)15-11-24(14-5-3-2-4-6-14)17-16(15)18(25)21-12-20-17/h2-6,9-12,19H,7-8H2,1H3,(H,20,21,25).
What are the key properties of 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 334.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146671088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).