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

C30H27F3N8O3 — CID 73438055

IUPAC9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]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(-c3ccc(N4CCOCC4)nc3)nc12
InChIInChI=1S/C30H27F3N8O3/c31-30(32,33)21-15-19(2-5-24(21)39-9-7-34-8-10-39)41-27-20(28(42)38-29(41)43)17-35-23-4-3-22(37-26(23)27)18-1-6-25(36-16-18)40-11-13-44-14-12-40/h1-6,15-17,34H,7-14H2,(H,38,42,43)
InChIKeyODFCLHNRPIJBDL-UHFFFAOYSA-N
MW604.59 g/mol
LogP2.95
Rot. Bonds4

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

9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438055) has the molecular formula C30H27F3N8O3 and a molecular weight of 604.59 g/mol. Its IUPAC name is 9-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438055
Molecular FormulaC30H27F3N8O3
Molecular Weight604.59 g/mol
Exact Mass604.22
IUPAC Name9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]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(-c3ccc(N4CCOCC4)nc3)nc12
InChIInChI=1S/C30H27F3N8O3/c31-30(32,33)21-15-19(2-5-24(21)39-9-7-34-8-10-39)41-27-20(28(42)38-29(41)43)17-35-23-4-3-22(37-26(23)27)18-1-6-25(36-16-18)40-11-13-44-14-12-40/h1-6,15-17,34H,7-14H2,(H,38,42,43)
InChIKeyODFCLHNRPIJBDL-UHFFFAOYSA-N
XLogP2.95
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438055) is 9-(6-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]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(-c3ccc(N4CCOCC4)nc3)nc12.
What is the InChIKey of 9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is ODFCLHNRPIJBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O3/c31-30(32,33)21-15-19(2-5-24(21)39-9-7-34-8-10-39)41-27-20(28(42)38-29(41)43)17-35-23-4-3-22(37-26(23)27)18-1-6-25(36-16-18)40-11-13-44-14-12-40/h1-6,15-17,34H,7-14H2,(H,38,42,43).
What are the key properties of 9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-morpholin-4-yl-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 604.59 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-morpholin-4-yl-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 73438055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).