9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C25H21F3N8O2 — CID 90077604

IUPAC9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1cc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C25H21F3N8O2/c1-34-13-14(11-31-34)18-3-4-19-21(32-18)22-16(12-30-19)23(37)33-24(38)36(22)15-2-5-20(17(10-15)25(26,27)28)35-8-6-29-7-9-35/h2-5,10-13,29H,6-9H2,1H3,(H,33,37,38)
InChIKeyLRFWANWWUSZDAL-UHFFFAOYSA-N
MW522.49 g/mol
LogP2.45
Rot. Bonds3

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

9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077604) has the molecular formula C25H21F3N8O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077604
Molecular FormulaC25H21F3N8O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1cc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C25H21F3N8O2/c1-34-13-14(11-31-34)18-3-4-19-21(32-18)22-16(12-30-19)23(37)33-24(38)36(22)15-2-5-20(17(10-15)25(26,27)28)35-8-6-29-7-9-35/h2-5,10-13,29H,6-9H2,1H3,(H,33,37,38)
InChIKeyLRFWANWWUSZDAL-UHFFFAOYSA-N
XLogP2.45
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
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
US9951086, Example 132
CID 118182573
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-pyridin-2-yl-7,8-dihydro-6H-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393288
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 119098961
US9920032, Example 63
CID 126739010
US9920032, Example 119
CID 126739026
US9920032, Example 127
CID 126739043
US9920032, Example 64
CID 126739069
US9920032, Example 62
CID 126739132
US11597728, Example 261
CID 168058616
N-methyl-2-[4-[[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,5-naphthyridine-4-carboxamide
CID 171920718

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077604) is 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cn1cc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is LRFWANWWUSZDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O2/c1-34-13-14(11-31-34)18-3-4-19-21(32-18)22-16(12-30-19)23(37)33-24(38)36(22)15-2-5-20(17(10-15)25(26,27)28)35-8-6-29-7-9-35/h2-5,10-13,29H,6-9H2,1H3,(H,33,37,38).
What are the key properties of 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 522.49 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).