1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C28H23FN8O2 — CID 129089226

IUPAC1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(CF)c2)c2c1cnc1ccc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C28H23FN8O2/c29-13-17-12-19(1-4-23(17)36-9-7-30-8-10-36)37-25-20(27(38)35-28(37)39)15-32-22-3-2-21(34-24(22)25)18-11-16-5-6-31-26(16)33-14-18/h1-6,11-12,14-15,30H,7-10,13H2,(H,31,33)(H,35,38,39)
InChIKeyYKKBKLKQCKZOHY-UHFFFAOYSA-N
MW522.54 g/mol
LogP3.04
Rot. Bonds4

About 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 129089226) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID129089226
Molecular FormulaC28H23FN8O2
Molecular Weight522.54 g/mol
Exact Mass522.19
IUPAC Name1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(CF)c2)c2c1cnc1ccc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C28H23FN8O2/c29-13-17-12-19(1-4-23(17)36-9-7-30-8-10-36)37-25-20(27(38)35-28(37)39)15-32-22-3-2-21(34-24(22)25)18-11-16-5-6-31-26(16)33-14-18/h1-6,11-12,14-15,30H,7-10,13H2,(H,31,33)(H,35,38,39)
InChIKeyYKKBKLKQCKZOHY-UHFFFAOYSA-N
XLogP3.04
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 129089226) is 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(CF)c2)c2c1cnc1ccc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is YKKBKLKQCKZOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c29-13-17-12-19(1-4-23(17)36-9-7-30-8-10-36)37-25-20(27(38)35-28(37)39)15-32-22-3-2-21(34-24(22)25)18-11-16-5-6-31-26(16)33-14-18/h1-6,11-12,14-15,30H,7-10,13H2,(H,31,33)(H,35,38,39).
What are the key properties of 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 522.54 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 129089226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).