Pyrrolo-pyrimidone, 9

C19H13FN4O — CID 135524117

IUPAC6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESC1=CC(=CC=C1/C=C/C2=NC=CC(=C2)C3=CC4=C(N3)N=CNC4=O)F
InChIInChI=1S/C19H13FN4O/c20-14-4-1-12(2-5-14)3-6-15-9-13(7-8-21-15)17-10-16-18(24-17)22-11-23-19(16)25/h1-11H,(H2,22,23,24,25)/b6-3+
InChIKeyMQODTFJRZZFYAA-ZZXKWVIFSA-N
MW332.30 g/mol
LogP2.80
Rot. Bonds3

About Pyrrolo-pyrimidone, 9

Pyrrolo-pyrimidone, 9 (PubChem CID 135524117) has the molecular formula C19H13FN4O and a molecular weight of 332.30 g/mol. Its IUPAC name is 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound NamePyrrolo-pyrimidone, 9
PubChem CID135524117
Molecular FormulaC19H13FN4O
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC Name6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESC1=CC(=CC=C1/C=C/C2=NC=CC(=C2)C3=CC4=C(N3)N=CNC4=O)F
InChIInChI=1S/C19H13FN4O/c20-14-4-1-12(2-5-14)3-6-15-9-13(7-8-21-15)17-10-16-18(24-17)22-11-23-19(16)25/h1-11H,(H2,22,23,24,25)/b6-3+
InChIKeyMQODTFJRZZFYAA-ZZXKWVIFSA-N
XLogP2.80
TPSA70.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity544

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Dipyridodiazepinone deriv. 42
CID 463562
2-(2-(2-Fluorophenyl)pyridin-4-YL)-1,5,6,7-tetrahydro-4H-pyrrolo(3,2-C)pyridin-4-one
CID 11992146
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
CID 16757525
2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135531129
2-(pyrimidin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11149391
2-(2-aminopyrimidin-4-yl)-7-methyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11207259
2-(2-aminopyrimidin-4-yl)-7-phenyl-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11210036
2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154
2-[2-(phenylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267850
2-(2-Amino-pyrimidin-4-yl)-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one
CID 11300082
2-{2-[(cyclohexylmethyl)amino]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11347930
N-(4-{4-oxo-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-2-yl}pyrimidin-2-yl)benzamide
CID 11404817

Frequently Asked Questions

What is the IUPAC name of Pyrrolo-pyrimidone, 9?
The IUPAC name of Pyrrolo-pyrimidone, 9 (CID 135524117) is 6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for Pyrrolo-pyrimidone, 9?
The canonical SMILES for Pyrrolo-pyrimidone, 9 is C1=CC(=CC=C1/C=C/C2=NC=CC(=C2)C3=CC4=C(N3)N=CNC4=O)F.
What is the InChIKey of Pyrrolo-pyrimidone, 9?
The InChIKey is MQODTFJRZZFYAA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H13FN4O/c20-14-4-1-12(2-5-14)3-6-15-9-13(7-8-21-15)17-10-16-18(24-17)22-11-23-19(16)25/h1-11H,(H2,22,23,24,25)/b6-3+.
What are the key properties of Pyrrolo-pyrimidone, 9?
Pyrrolo-pyrimidone, 9 has a molecular weight of 332.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Pyrrolo-pyrimidone, 9 is sourced from PubChem (CID 135524117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).