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

C29H22F3N9O2 — CID 73438054

IUPAC1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)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(-n4cccn4)nc3)nc12
InChIInChI=1S/C29H22F3N9O2/c30-29(31,32)20-14-18(3-6-23(20)39-12-9-33-10-13-39)41-26-19(27(42)38-28(41)43)16-34-22-5-4-21(37-25(22)26)17-2-7-24(35-15-17)40-11-1-8-36-40/h1-8,11,14-16,33H,9-10,12-13H2,(H,38,42,43)
InChIKeyBQDLMZHVSJLUAA-UHFFFAOYSA-N
MW585.55 g/mol
LogP3.30
Rot. Bonds4

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

1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438054) has the molecular formula C29H22F3N9O2 and a molecular weight of 585.55 g/mol. Its IUPAC name is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438054
Molecular FormulaC29H22F3N9O2
Molecular Weight585.55 g/mol
Exact Mass585.18
IUPAC Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)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(-n4cccn4)nc3)nc12
InChIInChI=1S/C29H22F3N9O2/c30-29(31,32)20-14-18(3-6-23(20)39-12-9-33-10-13-39)41-26-19(27(42)38-28(41)43)16-34-22-5-4-21(37-25(22)26)17-2-7-24(35-15-17)40-11-1-8-36-40/h1-8,11,14-16,33H,9-10,12-13H2,(H,38,42,43)
InChIKeyBQDLMZHVSJLUAA-UHFFFAOYSA-N
XLogP3.30
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 53.30
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 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438054) is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)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(-n4cccn4)nc3)nc12.
What is the InChIKey of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is BQDLMZHVSJLUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N9O2/c30-29(31,32)20-14-18(3-6-23(20)39-12-9-33-10-13-39)41-26-19(27(42)38-28(41)43)16-34-22-5-4-21(37-25(22)26)17-2-7-24(35-15-17)40-11-1-8-36-40/h1-8,11,14-16,33H,9-10,12-13H2,(H,38,42,43).
What are the key properties of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 585.55 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).