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

C27H23F3N8O3 — CID 73437955

IUPAC9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H23F3N8O3/c28-27(29,30)18-11-16(2-5-21(18)36-9-7-32-8-10-36)38-24-17(25(40)37(14-39)26(38)41)13-33-20-4-3-19(35-23(20)24)15-1-6-22(31)34-12-15/h1-6,11-13,32,39H,7-10,14H2,(H2,31,34)
InChIKeyRDRPQTFAJVAFIY-UHFFFAOYSA-N
MW564.53 g/mol
LogP2.12
Rot. Bonds4

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

9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73437955) has the molecular formula C27H23F3N8O3 and a molecular weight of 564.53 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73437955
Molecular FormulaC27H23F3N8O3
Molecular Weight564.53 g/mol
Exact Mass564.18
IUPAC Name9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C27H23F3N8O3/c28-27(29,30)18-11-16(2-5-21(18)36-9-7-32-8-10-36)38-24-17(25(40)37(14-39)26(38)41)13-33-20-4-3-19(35-23(20)24)15-1-6-22(31)34-12-15/h1-6,11-13,32,39H,7-10,14H2,(H2,31,34)
InChIKeyRDRPQTFAJVAFIY-UHFFFAOYSA-N
XLogP2.12
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 52.12
H-Bond Donors ≤ 53
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'}

Analyze 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73437955) is 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-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-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Nc1ccc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is RDRPQTFAJVAFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O3/c28-27(29,30)18-11-16(2-5-21(18)36-9-7-32-8-10-36)38-24-17(25(40)37(14-39)26(38)41)13-33-20-4-3-19(35-23(20)24)15-1-6-22(31)34-12-15/h1-6,11-13,32,39H,7-10,14H2,(H2,31,34).
What are the key properties of 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 564.53 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-3-(hydroxymethyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73437955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).