3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide

C28H22N6O3 — CID 121259750

IUPAC3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nccnc1N)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H22N6O3/c1-17(33-28(36)24-27(29)31-14-13-30-24)26-23(19-7-4-3-5-8-19)25(35)22-20(9-6-10-21(22)37-26)12-11-18-15-32-34(2)16-18/h3-10,13-17H,1-2H3,(H2,29,31)(H,33,36)
InChIKeyPIOYXEWMRDENDW-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.46
Rot. Bonds4

About 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 121259750) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide
PubChem CID121259750
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Name3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nccnc1N)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H22N6O3/c1-17(33-28(36)24-27(29)31-14-13-30-24)26-23(19-7-4-3-5-8-19)25(35)22-20(9-6-10-21(22)37-26)12-11-18-15-32-34(2)16-18/h3-10,13-17H,1-2H3,(H2,29,31)(H,33,36)
InChIKeyPIOYXEWMRDENDW-UHFFFAOYSA-N
XLogP3.46
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide (CID 121259750) is 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1nccnc1N)c1oc2cccc(C#Cc3cnn(C)c3)c2c(=O)c1-c1ccccc1.
What is the InChIKey of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is PIOYXEWMRDENDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c1-17(33-28(36)24-27(29)31-14-13-30-24)26-23(19-7-4-3-5-8-19)25(35)22-20(9-6-10-21(22)37-26)12-11-18-15-32-34(2)16-18/h3-10,13-17H,1-2H3,(H2,29,31)(H,33,36).
What are the key properties of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121259750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).