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

C28H21F3N10O2 — CID 118328991

IUPAC1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(-n4cccn4)nc3)nc12
InChIInChI=1S/C28H21F3N10O2/c29-28(30,31)19-12-17(2-5-22(19)39-10-7-32-8-11-39)41-24-18(25(42)38-27(41)43)15-33-21-4-3-20(37-23(21)24)16-13-34-26(35-14-16)40-9-1-6-36-40/h1-6,9,12-15,32H,7-8,10-11H2,(H,38,42,43)
InChIKeyPTKBKJRDWGLHCJ-UHFFFAOYSA-N
MW586.54 g/mol
LogP2.69
Rot. Bonds4

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

1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 118328991) has the molecular formula C28H21F3N10O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID118328991
Molecular FormulaC28H21F3N10O2
Molecular Weight586.54 g/mol
Exact Mass586.18
IUPAC Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(-n4cccn4)nc3)nc12
InChIInChI=1S/C28H21F3N10O2/c29-28(30,31)19-12-17(2-5-22(19)39-10-7-32-8-11-39)41-24-18(25(42)38-27(41)43)15-33-21-4-3-20(37-23(21)24)16-13-34-26(35-14-16)40-9-1-6-36-40/h1-6,9,12-15,32H,7-8,10-11H2,(H,38,42,43)
InChIKeyPTKBKJRDWGLHCJ-UHFFFAOYSA-N
XLogP2.69
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 118328991) is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc(-n4cccn4)nc3)nc12.
What is the InChIKey of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is PTKBKJRDWGLHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N10O2/c29-28(30,31)19-12-17(2-5-22(19)39-10-7-32-8-11-39)41-24-18(25(42)38-27(41)43)15-33-21-4-3-20(37-23(21)24)16-13-34-26(35-14-16)40-9-1-6-36-40/h1-6,9,12-15,32H,7-8,10-11H2,(H,38,42,43).
What are the key properties of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 586.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 118328991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).