1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C27H24FN7O3 — CID 90077799

IUPAC1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(CF)c2)c2c1cnc1ccc(-c3ccc(CO)nc3)nc12
InChIInChI=1S/C27H24FN7O3/c28-12-17-11-19(3-6-23(17)34-9-7-29-8-10-34)35-25-20(26(37)33-27(35)38)14-31-22-5-4-21(32-24(22)25)16-1-2-18(15-36)30-13-16/h1-6,11,13-14,29,36H,7-10,12,15H2,(H,33,37,38)
InChIKeyFNXHEXYQCAATQV-UHFFFAOYSA-N
MW513.53 g/mol
LogP2.06
Rot. Bonds5

About 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077799) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077799
Molecular FormulaC27H24FN7O3
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(CF)c2)c2c1cnc1ccc(-c3ccc(CO)nc3)nc12
InChIInChI=1S/C27H24FN7O3/c28-12-17-11-19(3-6-23(17)34-9-7-29-8-10-34)35-25-20(26(37)33-27(35)38)14-31-22-5-4-21(32-24(22)25)16-1-2-18(15-36)30-13-16/h1-6,11,13-14,29,36H,7-10,12,15H2,(H,33,37,38)
InChIKeyFNXHEXYQCAATQV-UHFFFAOYSA-N
XLogP2.06
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077799) is 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(CF)c2)c2c1cnc1ccc(-c3ccc(CO)nc3)nc12.
What is the InChIKey of 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is FNXHEXYQCAATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c28-12-17-11-19(3-6-23(17)34-9-7-29-8-10-34)35-25-20(26(37)33-27(35)38)14-31-22-5-4-21(32-24(22)25)16-1-2-18(15-36)30-13-16/h1-6,11,13-14,29,36H,7-10,12,15H2,(H,33,37,38).
What are the key properties of 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 513.53 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-4-piperazin-1-ylphenyl]-9-[6-(hydroxymethyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).