(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone

C22H21FN6O — CID 44815917

IUPAC(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCNC(c3cccnc3)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C22H21FN6O/c1-14(23)16-6-7-19(28-20(16)21(30)17-5-3-9-27-22(17)24)29-11-10-26-18(13-29)15-4-2-8-25-12-15/h2-9,12,18,26H,1,10-11,13H2,(H2,24,27)
InChIKeyBXWOTQZQTCABCS-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.78
Rot. Bonds5

About (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone

(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone (PubChem CID 44815917) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone
PubChem CID44815917
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCNC(c3cccnc3)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C22H21FN6O/c1-14(23)16-6-7-19(28-20(16)21(30)17-5-3-9-27-22(17)24)29-11-10-26-18(13-29)15-4-2-8-25-12-15/h2-9,12,18,26H,1,10-11,13H2,(H2,24,27)
InChIKeyBXWOTQZQTCABCS-UHFFFAOYSA-N
XLogP2.78
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone (CID 44815917) is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone is C=C(F)c1ccc(N2CCNC(c3cccnc3)C2)nc1C(=O)c1cccnc1N.
What is the InChIKey of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone?
The InChIKey is BXWOTQZQTCABCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-14(23)16-6-7-19(28-20(16)21(30)17-5-3-9-27-22(17)24)29-11-10-26-18(13-29)15-4-2-8-25-12-15/h2-9,12,18,26H,1,10-11,13H2,(H2,24,27).
What are the key properties of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone has a molecular weight of 404.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 44815917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).