9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C27H22F3N7O2 — CID 73437951

IUPAC9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H22F3N7O2/c1-15-2-3-16(13-32-15)20-5-6-21-23(34-20)24-18(14-33-21)25(38)35-26(39)37(24)17-4-7-22(19(12-17)27(28,29)30)36-10-8-31-9-11-36/h2-7,12-14,31H,8-11H2,1H3,(H,35,38,39)
InChIKeyPISLQLDXXZXUJC-UHFFFAOYSA-N
MW533.51 g/mol
LogP3.42
Rot. Bonds3

About 9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73437951) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73437951
Molecular FormulaC27H22F3N7O2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H22F3N7O2/c1-15-2-3-16(13-32-15)20-5-6-21-23(34-20)24-18(14-33-21)25(38)35-26(39)37(24)17-4-7-22(19(12-17)27(28,29)30)36-10-8-31-9-11-36/h2-7,12-14,31H,8-11H2,1H3,(H,35,38,39)
InChIKeyPISLQLDXXZXUJC-UHFFFAOYSA-N
XLogP3.42
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73437951) is 9-(6-methyl-3-pyridinyl)-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-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is PISLQLDXXZXUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-15-2-3-16(13-32-15)20-5-6-21-23(34-20)24-18(14-33-21)25(38)35-26(39)37(24)17-4-7-22(19(12-17)27(28,29)30)36-10-8-31-9-11-36/h2-7,12-14,31H,8-11H2,1H3,(H,35,38,39).
What are the key properties of 9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 533.51 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73437951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).