(5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C30H34N6O — CID 164571291

About (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

(5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 164571291) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 164571291
• Molecular Formula: C30H34N6O
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.28
• IUPAC Name: (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc3c(c2)CCC[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc(N)c(C)n1
• InChI: InChI=1S/C30H34N6O/c1-20-7-10-25(18-22(20)8-11-26-19-32-29(31)21(2)33-26)34-30(37)24-9-12-27-23(17-24)5-4-6-28(27)36-15-13-35(3)14-16-36/h7,9-10,12,17-19,28H,4-6,13-16H2,1-3H3,(H2,31,32)(H,34,37)/t28-/m0/s1
• InChIKey: KXEHDAPUXKHGQB-NDEPHWFRSA-N
• XLogP: 3.95
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 164571291) is (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)CCC[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc(N)c(C)n1.

What is the InChIKey of (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The InChIKey is KXEHDAPUXKHGQB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34N6O/c1-20-7-10-25(18-22(20)8-11-26-19-32-29(31)21(2)33-26)34-30(37)24-9-12-27-23(17-24)5-4-6-28(27)36-15-13-35(3)14-16-36/h7,9-10,12,17-19,28H,4-6,13-16H2,1-3H3,(H2,31,32)(H,34,37)/t28-/m0/s1.

What are the key properties of (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

(5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 164571291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).