3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide

C27H22N8O2 — CID 121260162

IUPAC3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C27H22N8O2/c1-17(32-26(36)24-25(28)30-14-13-29-24)23-22(19-7-4-3-5-8-19)27(37)35-20(9-6-10-21(35)33-23)12-11-18-15-31-34(2)16-18/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m0/s1
InChIKeyBCAVAJLXESAKCH-KRWDZBQOSA-N
MW490.53 g/mol
LogP2.36
Rot. Bonds4

About 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 121260162) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide
PubChem CID121260162
Molecular FormulaC27H22N8O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C27H22N8O2/c1-17(32-26(36)24-25(28)30-14-13-29-24)23-22(19-7-4-3-5-8-19)27(37)35-20(9-6-10-21(35)33-23)12-11-18-15-31-34(2)16-18/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m0/s1
InChIKeyBCAVAJLXESAKCH-KRWDZBQOSA-N
XLogP2.36
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide (CID 121260162) is 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)n2c(=O)c1-c1ccccc1.
What is the InChIKey of 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is BCAVAJLXESAKCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-17(32-26(36)24-25(28)30-14-13-29-24)23-22(19-7-4-3-5-8-19)27(37)35-20(9-6-10-21(35)33-23)12-11-18-15-31-34(2)16-18/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121260162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).