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

C26H21F3N8O2 — CID 73438057

IUPAC9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C26H21F3N8O2/c1-14-31-11-15(12-32-14)19-3-4-20-22(34-19)23-17(13-33-20)24(38)35-25(39)37(23)16-2-5-21(18(10-16)26(27,28)29)36-8-6-30-7-9-36/h2-5,10-13,30H,6-9H2,1H3,(H,35,38,39)
InChIKeyRRPNRHYGOUOAAP-UHFFFAOYSA-N
MW534.50 g/mol
LogP2.82
Rot. Bonds3

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

9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438057) has the molecular formula C26H21F3N8O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438057
Molecular FormulaC26H21F3N8O2
Molecular Weight534.50 g/mol
Exact Mass534.17
IUPAC Name9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C26H21F3N8O2/c1-14-31-11-15(12-32-14)19-3-4-20-22(34-19)23-17(13-33-20)24(38)35-25(39)37(23)16-2-5-21(18(10-16)26(27,28)29)36-8-6-30-7-9-36/h2-5,10-13,30H,6-9H2,1H3,(H,35,38,39)
InChIKeyRRPNRHYGOUOAAP-UHFFFAOYSA-N
XLogP2.82
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438057) is 9-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is RRPNRHYGOUOAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O2/c1-14-31-11-15(12-32-14)19-3-4-20-22(34-19)23-17(13-33-20)24(38)35-25(39)37(23)16-2-5-21(18(10-16)26(27,28)29)36-8-6-30-7-9-36/h2-5,10-13,30H,6-9H2,1H3,(H,35,38,39).
What are the key properties of 9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 534.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpyrimidin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).