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

C28H29FN6O — CID 58072973

IUPAC[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN4CCCC[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H29FN6O/c1-2-25-23(9-6-19-7-11-26(30)31-16-19)27(33-18-32-25)20-8-10-22(24(29)15-20)28(36)35-14-13-34-12-4-3-5-21(34)17-35/h7-8,10-11,15-16,18,21H,2-5,12-14,17H2,1H3,(H2,30,31)/t21-/m1/s1
InChIKeyZXQLGEUAOSGDJY-OAQYLSRUSA-N
MW484.58 g/mol
LogP3.53
Rot. Bonds3

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

[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone (PubChem CID 58072973) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone.

Molecular Properties

Compound Name[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
PubChem CID58072973
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN4CCCC[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H29FN6O/c1-2-25-23(9-6-19-7-11-26(30)31-16-19)27(33-18-32-25)20-8-10-22(24(29)15-20)28(36)35-14-13-34-12-4-3-5-21(34)17-35/h7-8,10-11,15-16,18,21H,2-5,12-14,17H2,1H3,(H2,30,31)/t21-/m1/s1
InChIKeyZXQLGEUAOSGDJY-OAQYLSRUSA-N
XLogP3.53
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?
The IUPAC name of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone (CID 58072973) is [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone.
What is the SMILES notation for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?
The canonical SMILES for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN4CCCC[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?
The InChIKey is ZXQLGEUAOSGDJY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-2-25-23(9-6-19-7-11-26(30)31-16-19)27(33-18-32-25)20-8-10-22(24(29)15-20)28(36)35-14-13-34-12-4-3-5-21(34)17-35/h7-8,10-11,15-16,18,21H,2-5,12-14,17H2,1H3,(H2,30,31)/t21-/m1/s1.
What are the key properties of [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone has a molecular weight of 484.58 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone is sourced from PubChem (CID 58072973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).