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

C29H24F3N7O3 — CID 149389246

IUPAC9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C29H24F3N7O3/c1-16(40)12-18-3-2-17(14-34-18)22-5-6-23-25(36-22)26-20(15-35-23)27(41)37-28(42)39(26)19-4-7-24(21(13-19)29(30,31)32)38-10-8-33-9-11-38/h2-7,13-15,33H,8-12H2,1H3,(H,37,41,42)
InChIKeyYNEXRGGMADHNBY-UHFFFAOYSA-N
MW575.55 g/mol
LogP3.24
Rot. Bonds5

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

9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 149389246) has the molecular formula C29H24F3N7O3 and a molecular weight of 575.55 g/mol. Its IUPAC name is 9-[6-(2-oxopropyl)-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-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID149389246
Molecular FormulaC29H24F3N7O3
Molecular Weight575.55 g/mol
Exact Mass575.19
IUPAC Name9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C29H24F3N7O3/c1-16(40)12-18-3-2-17(14-34-18)22-5-6-23-25(36-22)26-20(15-35-23)27(41)37-28(42)39(26)19-4-7-24(21(13-19)29(30,31)32)38-10-8-33-9-11-38/h2-7,13-15,33H,8-12H2,1H3,(H,37,41,42)
InChIKeyYNEXRGGMADHNBY-UHFFFAOYSA-N
XLogP3.24
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

1-(4-Acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 44533452
4-(2,4-Difluorophenylamino)-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571105
4-(2,4-Difluorophenylamino)-7-fluoro-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571147
3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)pyrimido[5,4-c]quinoline-2,4(1H,3H)-dione
CID 46191628
US8653087, III-261
CID 68036003
US8653087, III-510
CID 68036327
6-(6-Amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide
CID 127035335
4-[4-Piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
CID 127035425
N-methyl-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide;hydrochloride
CID 127035790
4-[4-[4-[2-(4-Methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
CID 127035909
4-[4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
CID 127035981
3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 68035570

Frequently Asked Questions

What is the IUPAC name of 9-[6-(2-oxopropyl)-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-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 149389246) is 9-[6-(2-oxopropyl)-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-(2-oxopropyl)-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-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is YNEXRGGMADHNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O3/c1-16(40)12-18-3-2-17(14-34-18)22-5-6-23-25(36-22)26-20(15-35-23)27(41)37-28(42)39(26)19-4-7-24(21(13-19)29(30,31)32)38-10-8-33-9-11-38/h2-7,13-15,33H,8-12H2,1H3,(H,37,41,42).
What are the key properties of 9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-[6-(2-oxopropyl)-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 575.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(2-oxopropyl)-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 149389246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).