2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine

C26H31N5O — CID 70025998

IUPAC2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine
SMILESCc1cc(NN2C=CNC(C#CC3CCCN(CCN)C3)=C2)ccc1Oc1ccccc1
InChIInChI=1S/C26H31N5O/c1-21-18-23(11-12-26(21)32-25-7-3-2-4-8-25)29-31-17-14-28-24(20-31)10-9-22-6-5-15-30(19-22)16-13-27/h2-4,7-8,11-12,14,17-18,20,22,28-29H,5-6,13,15-16,19,27H2,1H3
InChIKeyUBSKDLPOPZBRPC-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.01
Rot. Bonds6

About 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine

2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine (PubChem CID 70025998) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine.

Molecular Properties

Compound Name2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine
PubChem CID70025998
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine
SMILESCc1cc(NN2C=CNC(C#CC3CCCN(CCN)C3)=C2)ccc1Oc1ccccc1
InChIInChI=1S/C26H31N5O/c1-21-18-23(11-12-26(21)32-25-7-3-2-4-8-25)29-31-17-14-28-24(20-31)10-9-22-6-5-15-30(19-22)16-13-27/h2-4,7-8,11-12,14,17-18,20,22,28-29H,5-6,13,15-16,19,27H2,1H3
InChIKeyUBSKDLPOPZBRPC-UHFFFAOYSA-N
XLogP4.01
TPSA65.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine?
The IUPAC name of 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine (CID 70025998) is 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine.
What is the SMILES notation for 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine?
The canonical SMILES for 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine is Cc1cc(NN2C=CNC(C#CC3CCCN(CCN)C3)=C2)ccc1Oc1ccccc1.
What is the InChIKey of 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine?
The InChIKey is UBSKDLPOPZBRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-21-18-23(11-12-26(21)32-25-7-3-2-4-8-25)29-31-17-14-28-24(20-31)10-9-22-6-5-15-30(19-22)16-13-27/h2-4,7-8,11-12,14,17-18,20,22,28-29H,5-6,13,15-16,19,27H2,1H3.
What are the key properties of 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine?
2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine has a molecular weight of 429.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)-1H-pyrazin-4-amine is sourced from PubChem (CID 70025998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).