1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium

About 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium

1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium (PubChem CID 156871697) has the molecular formula C31H27FN7O4V- and a molecular weight of 631.54 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium.

Molecular Properties

Compound Name	1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium
PubChem CID	156871697
Molecular Formula	C31H27FN7O4V-
Molecular Weight	631.54 g/mol
Exact Mass	631.16
IUPAC Name	1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium
SMILES	C[CH-]n1cc(C(=O)Nc2ccc(Oc3ccnc4cnc(N5CCNCC5)cc34)cc2)c(=O)n(-c2ccc(F)cc2)c1=O.[V]
InChI	InChI=1S/C31H27FN7O4.V/c1-2-37-19-25(30(41)39(31(37)42)22-7-3-20(32)4-8-22)29(40)36-21-5-9-23(10-6-21)43-27-11-12-34-26-18-35-28(17-24(26)27)38-15-13-33-14-16-38;/h2-12,17-19,33H,13-16H2,1H3,(H,36,40);/q-1;
InChIKey	MMTIJZXPQBCWDN-UHFFFAOYSA-N
XLogP	3.56
TPSA	123.38 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium?

The IUPAC name of 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium (CID 156871697) is 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium.

What is the SMILES notation for 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium?

The canonical SMILES for 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium is C[CH-]n1cc(C(=O)Nc2ccc(Oc3ccnc4cnc(N5CCNCC5)cc34)cc2)c(=O)n(-c2ccc(F)cc2)c1=O.[V].

What is the InChIKey of 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium?

The InChIKey is MMTIJZXPQBCWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN7O4.V/c1-2-37-19-25(30(41)39(31(37)42)22-7-3-20(32)4-8-22)29(40)36-21-5-9-23(10-6-21)43-27-11-12-34-26-18-35-28(17-24(26)27)38-15-13-33-14-16-38;/h2-12,17-19,33H,13-16H2,1H3,(H,36,40);/q-1;.

What are the key properties of 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium?

1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium has a molecular weight of 631.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-fluorophenyl)-2,4-dioxo-N-[4-[(6-piperazin-1-yl-1,7-naphthyridin-4-yl)oxy]phenyl]pyrimidine-5-carboxamide;vanadium is sourced from PubChem (CID 156871697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).