9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C27H22F3N7O2 — CID 73438267

IUPAC9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6cccc(C(F)(F)F)c6)c5c4n3)cn2)CC1
InChIInChI=1S/C27H22F3N7O2/c1-35-9-11-36(12-10-35)22-8-5-16(14-32-22)20-6-7-21-23(33-20)24-19(15-31-21)25(38)34-26(39)37(24)18-4-2-3-17(13-18)27(28,29)30/h2-8,13-15H,9-12H2,1H3,(H,34,38,39)
InChIKeyBFJMJIPAKWRCIS-UHFFFAOYSA-N
MW533.51 g/mol
LogP3.45
Rot. Bonds3

About 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438267) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438267
Molecular FormulaC27H22F3N7O2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6cccc(C(F)(F)F)c6)c5c4n3)cn2)CC1
InChIInChI=1S/C27H22F3N7O2/c1-35-9-11-36(12-10-35)22-8-5-16(14-32-22)20-6-7-21-23(33-20)24-19(15-31-21)25(38)34-26(39)37(24)18-4-2-3-17(13-18)27(28,29)30/h2-8,13-15H,9-12H2,1H3,(H,34,38,39)
InChIKeyBFJMJIPAKWRCIS-UHFFFAOYSA-N
XLogP3.45
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438267) is 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6cccc(C(F)(F)F)c6)c5c4n3)cn2)CC1.
What is the InChIKey of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is BFJMJIPAKWRCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-35-9-11-36(12-10-35)22-8-5-16(14-32-22)20-6-7-21-23(33-20)24-19(15-31-21)25(38)34-26(39)37(24)18-4-2-3-17(13-18)27(28,29)30/h2-8,13-15H,9-12H2,1H3,(H,34,38,39).
What are the key properties of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 533.51 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).