(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone

C21H26FN5O2 — CID 44815745

IUPAC(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C21H26FN5O2/c1-13(22)15-6-7-17(27-10-9-24-14(12-27)11-21(2,3)29)26-18(15)19(28)16-5-4-8-25-20(16)23/h4-8,14,24,29H,1,9-12H2,2-3H3,(H2,23,25)
InChIKeyUXMIVTDMEPHCOP-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.17
Rot. Bonds6

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

(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone (PubChem CID 44815745) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
PubChem CID44815745
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone
SMILESC=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1N
InChIInChI=1S/C21H26FN5O2/c1-13(22)15-6-7-17(27-10-9-24-14(12-27)11-21(2,3)29)26-18(15)19(28)16-5-4-8-25-20(16)23/h4-8,14,24,29H,1,9-12H2,2-3H3,(H2,23,25)
InChIKeyUXMIVTDMEPHCOP-UHFFFAOYSA-N
XLogP2.17
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.17
H-Bond Donors ≤ 53
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-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
The IUPAC name of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone (CID 44815745) is (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone.
What is the SMILES notation for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
The canonical SMILES for (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone is C=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1N.
What is the InChIKey of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
The InChIKey is UXMIVTDMEPHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13(22)15-6-7-17(27-10-9-24-14(12-27)11-21(2,3)29)26-18(15)19(28)16-5-4-8-25-20(16)23/h4-8,14,24,29H,1,9-12H2,2-3H3,(H2,23,25).
What are the key properties of (2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone?
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone has a molecular weight of 399.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 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-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 44815745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).