disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

C22H13F3N7Na2O6P — CID 86305177

IUPACdisodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESNc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
InChIInChI=1S/C22H15F3N7O6P.2Na/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(33)31(21(32)34)10-38-39(35,36)37)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11;;/h1-9H,10H2,(H2,26,28,29)(H2,35,36,37);;/q;2*+1/p-2
InChIKeyZGHPAQGVHNIOKB-UHFFFAOYSA-L
MW605.34 g/mol
LogP-5.04
Rot. Bonds5

About disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 86305177) has the molecular formula C22H13F3N7Na2O6P and a molecular weight of 605.34 g/mol. Its IUPAC name is disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
PubChem CID86305177
Molecular FormulaC22H13F3N7Na2O6P
Molecular Weight605.34 g/mol
Exact Mass605.04
IUPAC Namedisodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESNc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+]
InChIInChI=1S/C22H15F3N7O6P.2Na/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(33)31(21(32)34)10-38-39(35,36)37)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11;;/h1-9H,10H2,(H2,26,28,29)(H2,35,36,37);;/q;2*+1/p-2
InChIKeyZGHPAQGVHNIOKB-UHFFFAOYSA-L
XLogP-5.04
TPSA194.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.34
LogP ≤ 5-5.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate with MolForge

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Related Compounds

5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinamide
CID 46911175
[3-(2-Aminopyrimidin-5-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
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US8653087, III-261
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CID 68036171
[6-[(5-Fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166628391
[6-[(5-Fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166632315
[6-[[4-(2,3-Dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 166633796
3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 68035570
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CID 68036094
US8653087, III-449
CID 68036248
5-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 71736014
[4-Fluoro-4-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385639

Frequently Asked Questions

What is the IUPAC name of disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The IUPAC name of disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 86305177) is disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.
What is the SMILES notation for disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The canonical SMILES for disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is Nc1ncc(-c2ccc3ncc4c(=O)n(COP(=O)([O-])[O-])c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.[Na+].[Na+].
What is the InChIKey of disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The InChIKey is ZGHPAQGVHNIOKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H15F3N7O6P.2Na/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(33)31(21(32)34)10-38-39(35,36)37)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11;;/h1-9H,10H2,(H2,26,28,29)(H2,35,36,37);;/q;2*+1/p-2.
What are the key properties of disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate has a molecular weight of 605.34 g/mol, XLogP of -5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[9-(2-aminopyrimidin-5-yl)-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is sourced from PubChem (CID 86305177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).