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

C22H28FN5O — CID 130450153

IUPAC(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCN[C@@H](CCC(C)C)C2)nc1C(=O)c1cccnc1N
InChIInChI=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
InChIKeyLAZGFKULMFJWBB-INIZCTEOSA-N
MW397.50 g/mol
LogP3.44
Rot. Bonds7

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 CID130450153
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[(3S)-3-(3-methylbutyl)piperazin-1-yl]-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCN[C@@H](CCC(C)C)C2)nc1C(=O)c1cccnc1N
InChIInChI=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
InChIKeyLAZGFKULMFJWBB-INIZCTEOSA-N
XLogP3.44
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).