[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone

C29H32FN5O — CID 58235253

IUPAC[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)C(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H32FN5O/c1-5-27-24(9-6-21-7-11-28(31)33-17-21)23(12-13-32-27)22-8-10-25(26(30)16-22)29(36)34-14-15-35(19(2)3)20(4)18-34/h7-8,10-13,16-17,19-20H,5,14-15,18H2,1-4H3,(H2,31,33)
InChIKeyPPADFPOSEYZLBJ-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.38
Rot. Bonds4

About [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone

[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 58235253) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID58235253
Molecular FormulaC29H32FN5O
Molecular Weight485.61 g/mol
Exact Mass485.26
IUPAC Name[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
SMILESCCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)C(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C29H32FN5O/c1-5-27-24(9-6-21-7-11-28(31)33-17-21)23(12-13-32-27)22-8-10-25(26(30)16-22)29(36)34-14-15-35(19(2)3)20(4)18-34/h7-8,10-13,16-17,19-20H,5,14-15,18H2,1-4H3,(H2,31,33)
InChIKeyPPADFPOSEYZLBJ-UHFFFAOYSA-N
XLogP4.38
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone (CID 58235253) is [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone is CCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)C(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is PPADFPOSEYZLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-5-27-24(9-6-21-7-11-28(31)33-17-21)23(12-13-32-27)22-8-10-25(26(30)16-22)29(36)34-14-15-35(19(2)3)20(4)18-34/h7-8,10-13,16-17,19-20H,5,14-15,18H2,1-4H3,(H2,31,33).
What are the key properties of [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone?
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 485.61 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 58235253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).