[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone

C29H31FN6O — CID 58072712

IUPAC[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1C
InChIInChI=1S/C29H31FN6O/c1-3-26-24(11-7-20-9-12-27(31)34-19(20)2)28(33-18-32-26)21-8-10-23(25(30)16-21)29(37)36-15-14-35-13-5-4-6-22(35)17-36/h8-10,12,16,18,22H,3-6,13-15,17H2,1-2H3,(H2,31,34)
InChIKeyLYSNNTWSYQSRTD-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.84
Rot. Bonds3

About [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone

[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone (PubChem CID 58072712) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
PubChem CID58072712
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC Name[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1C
InChIInChI=1S/C29H31FN6O/c1-3-26-24(11-7-20-9-12-27(31)34-19(20)2)28(33-18-32-26)21-8-10-23(25(30)16-21)29(37)36-15-14-35-13-5-4-6-22(35)17-36/h8-10,12,16,18,22H,3-6,13-15,17H2,1-2H3,(H2,31,34)
InChIKeyLYSNNTWSYQSRTD-UHFFFAOYSA-N
XLogP3.84
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone (CID 58072712) is [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1C.
What is the InChIKey of [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is LYSNNTWSYQSRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-3-26-24(11-7-20-9-12-27(31)34-19(20)2)28(33-18-32-26)21-8-10-23(25(30)16-21)29(37)36-15-14-35-13-5-4-6-22(35)17-36/h8-10,12,16,18,22H,3-6,13-15,17H2,1-2H3,(H2,31,34).
What are the key properties of [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone?
[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 498.61 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 58072712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).