(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone

C22H28FN5O — CID 130450153

About (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone (PubChem CID 130450153) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone
• PubChem CID: 130450153
• Molecular Formula: C22H28FN5O
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.23
• IUPAC Name: (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone
• SMILES: C=C(F)c1ccc(N2CCN[C@@H](CCC(C)C)C2)nc1C(=O)c1cccnc1N
• InChI: InChI=1S/C22H28FN5O/c1-14(2)6-7-16-13-28(12-11-25-16)19-9-8-17(15(3)23)20(27-19)21(29)18-5-4-10-26-22(18)24/h4-5,8-10,14,16,25H,3,6-7,11-13H2,1-2H3,(H2,24,26)/t16-/m0/s1
• InChIKey: LAZGFKULMFJWBB-INIZCTEOSA-N
• XLogP: 3.44
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone?

The IUPAC name of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone (CID 130450153) is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone.

What is the SMILES notation for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone?

The canonical SMILES for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone is C=C(F)c1ccc(N2CCN[C@@H](CCC(C)C)C2)nc1C(=O)c1cccnc1N.

What is the InChIKey of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone?

The InChIKey is LAZGFKULMFJWBB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-14(2)6-7-16-13-28(12-11-25-16)19-9-8-17(15(3)23)20(27-19)21(29)18-5-4-10-26-22(18)24/h4-5,8-10,14,16,25H,3,6-7,11-13H2,1-2H3,(H2,24,26)/t16-/m0/s1.

What are the key properties of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone?

(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone has a molecular weight of 397.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 130450153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).