XGAWIBICULZGJU-UHFFFAOYSA-N

C₂₉H₂₅F₃N₁₀O — CID 118148664

About XGAWIBICULZGJU-UHFFFAOYSA-N

XGAWIBICULZGJU-UHFFFAOYSA-N (PubChem CID 118148664) has the molecular formula C₂₉H₂₅F₃N₁₀O and a molecular weight of 586.58 g/mol. Its IUPAC name is 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

• Compound Name: XGAWIBICULZGJU-UHFFFAOYSA-N
• PubChem CID: 118148664
• Molecular Formula: C₂₉H₂₅F₃N₁₀O
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.22
• IUPAC Name: 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
• SMILES: CN1Cc2cnc3ccc(-c4cnc(-n5cccn5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C29H25F3N10O/c1-39-17-19-16-34-23-5-4-22(18-14-35-27(36-15-18)41-10-2-7-37-41)38-25(23)26(19)42(28(39)43)20-3-6-24(21(13-20)29(30,31)32)40-11-8-33-9-12-40/h2-7,10,13-16,33H,8-9,11-12,17H2,1H3
• InChIKey: XGAWIBICULZGJU-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 108.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of XGAWIBICULZGJU-UHFFFAOYSA-N?

The IUPAC name of XGAWIBICULZGJU-UHFFFAOYSA-N (CID 118148664) is 3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(2-pyrazol-1-ylpyrimidin-5-yl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

What is the SMILES notation for XGAWIBICULZGJU-UHFFFAOYSA-N?

The canonical SMILES for XGAWIBICULZGJU-UHFFFAOYSA-N is CN1Cc2cnc3ccc(-c4cnc(-n5cccn5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.

What is the InChIKey of XGAWIBICULZGJU-UHFFFAOYSA-N?

The InChIKey is XGAWIBICULZGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N10O/c1-39-17-19-16-34-23-5-4-22(18-14-35-27(36-15-18)41-10-2-7-37-41)38-25(23)26(19)42(28(39)43)20-3-6-24(21(13-20)29(30,31)32)40-11-8-33-9-12-40/h2-7,10,13-16,33H,8-9,11-12,17H2,1H3.

What are the key properties of XGAWIBICULZGJU-UHFFFAOYSA-N?

XGAWIBICULZGJU-UHFFFAOYSA-N has a molecular weight of 586.58 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for XGAWIBICULZGJU-UHFFFAOYSA-N is sourced from PubChem (CID 118148664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118148664 — identifiers, structure, computed properties (public domain)

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