[9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

C24H17F3N5O6P — CID 86304666

IUPAC[9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESCc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H17F3N5O6P/c1-13-5-6-14(10-28-13)18-7-8-19-20(30-18)21-17(11-29-19)22(33)31(12-38-39(35,36)37)23(34)32(21)16-4-2-3-15(9-16)24(25,26)27/h2-11H,12H2,1H3,(H2,35,36,37)
InChIKeyQHTUDHWPZCZXHQ-UHFFFAOYSA-N
MW559.40 g/mol
LogP3.55
Rot. Bonds5

About [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate

[9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (PubChem CID 86304666) has the molecular formula C24H17F3N5O6P and a molecular weight of 559.40 g/mol. Its IUPAC name is [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
PubChem CID86304666
Molecular FormulaC24H17F3N5O6P
Molecular Weight559.40 g/mol
Exact Mass559.09
IUPAC Name[9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate
SMILESCc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C24H17F3N5O6P/c1-13-5-6-14(10-28-13)18-7-8-19-20(30-18)21-17(11-29-19)22(33)31(12-38-39(35,36)37)23(34)32(21)16-4-2-3-15(9-16)24(25,26)27/h2-11H,12H2,1H3,(H2,35,36,37)
InChIKeyQHTUDHWPZCZXHQ-UHFFFAOYSA-N
XLogP3.55
TPSA149.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)pyrimido[5,4-c]quinoline-2,4(1H,3H)-dione
CID 46191628
c-Fms-IN-15
CID 171920732
2-[4-[[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-propan-2-yl-1,5-naphthyridine-4-carboxamide
CID 172151225
N-methyl-2-[4-[[4-(4-prop-2-enoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
CID 172151227
N-methyl-2-[4-[[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
CID 172151232
2-[4-[[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methyl-1,5-naphthyridine-4-carboxamide
CID 172151233
US20240368153, Example 10-9
CID 172487093
US20240368153, Example 10-6
CID 172487118
US20240368153, Example 10-5
CID 172487124
7,9-dihydro-6H-pyrido[4,3-b][1,5]naphthyridin-8-yl-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 24731404
3-methyl-5-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-1H-pyrimido[5,4-c]quinoline-2,4-dione
CID 67358139
9-(6-aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)pyrimidino[5,4-c][1,5]naphthyridine-2,4(1H,3H)-dione
CID 73332620

Frequently Asked Questions

What is the IUPAC name of [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate (CID 86304666) is [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is Cc1ccc(-c2ccc3ncc4c(=O)n(COP(=O)(O)O)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
The InChIKey is QHTUDHWPZCZXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N5O6P/c1-13-5-6-14(10-28-13)18-7-8-19-20(30-18)21-17(11-29-19)22(33)31(12-38-39(35,36)37)23(34)32(21)16-4-2-3-15(9-16)24(25,26)27/h2-11H,12H2,1H3,(H2,35,36,37).
What are the key properties of [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate?
[9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate has a molecular weight of 559.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(6-methyl-3-pyridinyl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 86304666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).